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

C25H18N2O5Cl2 | Cheminformatics
Menu

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

Molecular Formula : C25H18N2O5Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C25H18N2O5Cl2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c(cc1)cc(Cl)c1Cl)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C25H18Cl2N2O5/c26-17-5-3-15(10-18(17)27)22-21(23(30)16-4-6-19-20(11-16)34-9-8-33-19)24(31)25(32)29(22)13-14-2-1-7-28-12-14/h1-7,10-12,22,30H,8-9,13H2/t22-/m1/s1

InChIK : MQGRKTUFFPDSSO-JOCHJYFZSA-N

TotalMolweight : 497.333

Molweight : 497.333

MonoisotopicMass : 496.059277

CLogP : 3.5471

CLogS : -4.33

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 344.23

Relative PSA : 0.2141

PolarSurfaceArea : 88.96

Druglikeness : -6.5279

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44118

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 1

StereoCon : this enantiomer

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

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


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