Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C31H25NO7 | Cheminformatics
Menu

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

Molecular Formula : C31H25NO7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-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-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C31H25NO7

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccco1)C1=O)/C1=O

InChI : InChI=1S/C31H25NO7/c33-29(22-11-12-25-26(17-22)38-15-14-37-25)27-28(32(31(35)30(27)34)18-24-10-5-13-36-24)21-8-4-9-23(16-21)39-19-20-6-2-1-3-7-20/h1-13,16-17,28,33H,14-15,18-19H2/t28-/m0/s1

InChIK : REGYEVKXZRNNSI-NDEPHWFRSA-N

TotalMolweight : 523.54

Molweight : 523.54

MonoisotopicMass : 523.163104

CLogP : 3.8728

CLogS : -4.676

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 387.84

Relative PSA : 0.22391

PolarSurfaceArea : 98.44

Druglikeness : -6.6161

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46154

Fragments : 1

Non HAtoms : 39

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments