(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C22H20ClNO4 — CID 108597218

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C22H20ClNO4/c23-16-12-14(10-11-17(16)25)19-18(20(26)13-6-2-1-3-7-13)21(27)22(28)24(19)15-8-4-5-9-15/h1-3,6-7,10-12,15,19,25-26H,4-5,8-9H2/b20-18-
InChIKeyJLKAWBLMYZAXKR-ZZEZOPTASA-N
MW397.86 g/mol
LogP4.41
Rot. Bonds3

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108597218) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108597218
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C22H20ClNO4/c23-16-12-14(10-11-17(16)25)19-18(20(26)13-6-2-1-3-7-13)21(27)22(28)24(19)15-8-4-5-9-15/h1-3,6-7,10-12,15,19,25-26H,4-5,8-9H2/b20-18-
InChIKeyJLKAWBLMYZAXKR-ZZEZOPTASA-N
XLogP4.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596983
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108596987
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597239
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597229
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596783
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-1-cyclopentyl-5-(4-ethylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108649994
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613463
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640867

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108597218) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccccc1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JLKAWBLMYZAXKR-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H20ClNO4/c23-16-12-14(10-11-17(16)25)19-18(20(26)13-6-2-1-3-7-13)21(27)22(28)24(19)15-8-4-5-9-15/h1-3,6-7,10-12,15,19,25-26H,4-5,8-9H2/b20-18-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 397.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).