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C33H27NO6 | Cheminformatics
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(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C33H27NO6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C33H27NO6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C33H27NO6/c35-31(25-14-15-27-28(19-25)39-17-16-38-27)29-30(34(33(37)32(29)36)20-22-8-3-1-4-9-22)24-12-7-13-26(18-24)40-21-23-10-5-2-6-11-23/h1-15,18-19,30,35H,16-17,20-21H2/t30-/m0/s1

InChIK : GSKKMTYYJKFOOP-PMERELPUSA-N

TotalMolweight : 533.578

Molweight : 533.578

MonoisotopicMass : 533.183839

CLogP : 4.6841

CLogS : -4.994

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 398.15

Relative PSA : 0.18267

PolarSurfaceArea : 85.3

Druglikeness : -6.5779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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