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C32H29N3O6 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C32H29N3O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C32H29N3O6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(CCCn1cncc1)C1=O)/C1=O

InChI : InChI=1S/C32H29N3O6/c36-30(24-9-12-26-27(19-24)40-18-17-39-26)28-29(35(32(38)31(28)37)15-4-14-34-16-13-33-21-34)23-7-10-25(11-8-23)41-20-22-5-2-1-3-6-22/h1-3,5-13,16,19,21,29,36H,4,14-15,17-18,20H2/t29-/m0/s1

InChIK : TWJRQMPHTRXCGY-LJAQVGFWSA-N

TotalMolweight : 551.597

Molweight : 551.597

MonoisotopicMass : 551.205637

CLogP : 3.3581

CLogS : -3.356

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 413.63

Relative PSA : 0.21896

PolarSurfaceArea : 103.12

Druglikeness : -4.9692

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46341

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 9

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 11

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione


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