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C32H26N2O6 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

Molecular Formula : C32H26N2O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C32H26N2O6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(Cc1ccncc1)C1=O)/C1=O

InChI : InChI=1S/C32H26N2O6/c35-30(24-8-11-26-27(18-24)39-17-16-38-26)28-29(34(32(37)31(28)36)19-21-12-14-33-15-13-21)23-6-9-25(10-7-23)40-20-22-4-2-1-3-5-22/h1-15,18,29,35H,16-17,19-20H2/t29-/m0/s1

InChIK : PQQFFFIMAABFFE-LJAQVGFWSA-N

TotalMolweight : 534.566

Molweight : 534.566

MonoisotopicMass : 534.179088

CLogP : 3.6832

CLogS : -4.199

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 396.91

Relative PSA : 0.21088

PolarSurfaceArea : 98.19

Druglikeness : -6.5779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.475

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 9

Symmetricatoms : 6

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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