(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H21ClN2O4 — CID 1334772

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O4/c30-22-13-11-20(12-14-22)27(33)25-26(32(29(35)28(25)34)18-19-6-5-15-31-17-19)21-7-4-10-24(16-21)36-23-8-2-1-3-9-23/h1-17,26,33H,18H2/t26-/m0/s1
InChIKeyNQHJHEACMBQKLI-SANMLTNESA-N
MW496.95 g/mol
LogP6.15
Rot. Bonds6

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1334772) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1334772
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O4/c30-22-13-11-20(12-14-22)27(33)25-26(32(29(35)28(25)34)18-19-6-5-15-31-17-19)21-7-4-10-24(16-21)36-23-8-2-1-3-9-23/h1-17,26,33H,18H2/t26-/m0/s1
InChIKeyNQHJHEACMBQKLI-SANMLTNESA-N
XLogP6.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione;methane
CID 161464992
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712255
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712405
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130663
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108712308
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108578298
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98192017
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98192016

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1334772) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NQHJHEACMBQKLI-SANMLTNESA-N. The full InChI is InChI=1S/C29H21ClN2O4/c30-22-13-11-20(12-14-22)27(33)25-26(32(29(35)28(25)34)18-19-6-5-15-31-17-19)21-7-4-10-24(16-21)36-23-8-2-1-3-9-23/h1-17,26,33H,18H2/t26-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 496.95 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1334772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).