(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

C23H22ClNO3 — CID 108620443

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C23H22ClNO3/c1-14-6-4-7-15(12-14)20-19(21(26)16-8-5-9-17(24)13-16)22(27)23(28)25(20)18-10-2-3-11-18/h4-9,12-13,18,20,26H,2-3,10-11H2,1H3/b21-19-
InChIKeyROMOBVUAUYJVCI-VZCXRCSSSA-N
MW395.89 g/mol
LogP5.01
Rot. Bonds3

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108620443) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108620443
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C23H22ClNO3/c1-14-6-4-7-15(12-14)20-19(21(26)16-8-5-9-17(24)13-16)22(27)23(28)25(20)18-10-2-3-11-18/h4-9,12-13,18,20,26H,2-3,10-11H2,1H3/b21-19-
InChIKeyROMOBVUAUYJVCI-VZCXRCSSSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620413
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596983
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619657
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619651
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613463
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108597218
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619706

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108620443) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2C2CCCC2)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ROMOBVUAUYJVCI-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-14-6-4-7-15(12-14)20-19(21(26)16-8-5-9-17(24)13-16)22(27)23(28)25(20)18-10-2-3-11-18/h4-9,12-13,18,20,26H,2-3,10-11H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 395.89 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).