(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H22ClNO6 — CID 1046714

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H22ClNO6/c1-32-19-11-9-18(10-12-19)28-23(16-6-13-20(33-2)21(14-16)34-3)22(25(30)26(28)31)24(29)15-4-7-17(27)8-5-15/h4-14,23,29H,1-3H3/t23-/m0/s1
InChIKeyOEBVQEJJJNANAW-QHCPKHFHSA-N
MW479.92 g/mol
LogP4.99
Rot. Bonds6

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1046714) has the molecular formula C26H22ClNO6 and a molecular weight of 479.92 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1046714
Molecular FormulaC26H22ClNO6
Molecular Weight479.92 g/mol
Exact Mass479.11
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H22ClNO6/c1-32-19-11-9-18(10-12-19)28-23(16-6-13-20(33-2)21(14-16)34-3)22(25(30)26(28)31)24(29)15-4-7-17(27)8-5-15/h4-14,23,29H,1-3H3/t23-/m0/s1
InChIKeyOEBVQEJJJNANAW-QHCPKHFHSA-N
XLogP4.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)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

(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1372232
(4Z)-5-(3,4-dimethoxyphenyl)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700625
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665942
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701181
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701207
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704199

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 1046714) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OEBVQEJJJNANAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClNO6/c1-32-19-11-9-18(10-12-19)28-23(16-6-13-20(33-2)21(14-16)34-3)22(25(30)26(28)31)24(29)15-4-7-17(27)8-5-15/h4-14,23,29H,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 479.92 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1046714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).