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Chemical : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate--(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (1/1)

Casrn : 74139-77-8

MolName : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate--(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (1/1)

MolecularFormula : C19H25NO4.C23H26O3

Smiles : CC(C)(C1C=C(C)C)C1C(OCc1cc(Oc2ccccc2)ccc1)=O.CC(C)(C1C=C(C)C)C1C(OCN(C(C1=C2CCCC1)=O)C2=O)=O

InChI : InChI=1S/C23H26O3.C19H25NO4/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18;1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h5-14,20-21H,15H2,1-4H3;9,14-15H,5-8,10H2,1-4H3

InChIK : LBFJUGASVATMLO-UHFFFAOYSA-N

CanonicalSyTyLFy : 84ea02410bd5bc

TotalMolweight : 681.867

Molweight : 350.456

MonoisotopicMass : 350.188195

CLogP : 5.3937

CLogS : -5.656

H Acceptors : 3

TotalSurfaceArea : 280.19

Relative PSA : 0.11792

PolarSurfaceArea : 35.53

Druglikeness : -0.023795

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.61538

Molecula Flexibility : 0.55486

Molecular Complexity : 0.73864

Fragments : 2

Non HAtoms : 26

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 2

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100-50-5	none	none	high	C7H10O	110.155	-9.6048
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
100-71-0	none	none	none	C7H9N	107.155	-2.2725
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
100-40-3	none	none	high	C8H12	108.183	-9.1684
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100033-59-8	none	none	none	C8H16N2	140.229	0.9406
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-63-0	high	high	none	C6H8N2	108.144	-4.3224
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100-65-2	high	none	none	C6H7NO	109.128	-1.548
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423

1 Click to Load Molecule - (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate--(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (1/1)
2 Click to Load Molecule - (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate--(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (1/1)

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Chemical : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate--(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (1/1)