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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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (1/1)

Casrn : 55830-67-6

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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (1/1)

MolecularFormula : C21H20O3Cl2.C19H25NO4

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

InChI : InChI=1S/C21H20Cl2O3.C19H25NO4/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;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/h3-12,17,19H,13H2,1-2H3;9,14-15H,5-8,10H2,1-4H3

InChIK : HHYFVHAQTXELEZ-UHFFFAOYSA-N

CanonicalSyTyLFy : 7d62ba30963c047e

TotalMolweight : 722.703

Molweight : 391.293

MonoisotopicMass : 390.078949

CLogP : 5.8089

CLogS : -6.469

H Acceptors : 3

TotalSurfaceArea : 286.51

Relative PSA : 0.11532

PolarSurfaceArea : 35.53

Druglikeness : 0.92471

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : 1,1-dihalo-alkene

Shape Index : 0.61538

Molecula Flexibility : 0.55486

Molecular Complexity : 0.75032

Fragments : 2

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 2

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

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
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077
100-76-5	none	none	high	C7H13N	111.187	3.5517
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
100-40-3	none	none	high	C8H12	108.183	-9.1684
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
100009-23-2	none	none	high	C17H22	226.362	-9.7346
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531
100-53-8	none	high	high	C7H8S	124.207	-6.3177
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
100-74-3	high	none	high	C6H13NO	115.175	3.7593
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141

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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (1/1)