(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C25H20ClNO4 — CID 41043353

IUPAC(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-8-11-18(14-20(15)26)27-22(16-9-12-19(31-2)13-10-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyXJTAWWFWKDJFSK-JOCHJYFZSA-N
MW433.89 g/mol
LogP5.28
Rot. Bonds4

About (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41043353) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41043353
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-8-11-18(14-20(15)26)27-22(16-9-12-19(31-2)13-10-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyXJTAWWFWKDJFSK-JOCHJYFZSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 23963670
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666032
(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98335482
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 2878203
1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3750073
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41038985
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666971
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666052
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666984

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 41043353) is (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XJTAWWFWKDJFSK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-8-11-18(14-20(15)26)27-22(16-9-12-19(31-2)13-10-16)21(24(29)25(27)30)23(28)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41043353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).