(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C24H24ClNO4 — CID 108597239

IUPAC(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H24ClNO4/c1-13-7-8-14(2)17(11-13)22(28)20-21(15-9-10-19(27)18(25)12-15)26(24(30)23(20)29)16-5-3-4-6-16/h7-12,16,21,27-28H,3-6H2,1-2H3/b22-20+
InChIKeyWCUNUEALDMFGHR-LSDHQDQOSA-N
MW425.91 g/mol
LogP5.03
Rot. Bonds3

About (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108597239) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108597239
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H24ClNO4/c1-13-7-8-14(2)17(11-13)22(28)20-21(15-9-10-19(27)18(25)12-15)26(24(30)23(20)29)16-5-3-4-6-16/h7-12,16,21,27-28H,3-6H2,1-2H3/b22-20+
InChIKeyWCUNUEALDMFGHR-LSDHQDQOSA-N
XLogP5.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.03
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

(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617369
(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)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108597218
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108596967
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597152
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108596987
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636908
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596983
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596552

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108597239) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is WCUNUEALDMFGHR-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-13-7-8-14(2)17(11-13)22(28)20-21(15-9-10-19(27)18(25)12-15)26(24(30)23(20)29)16-5-3-4-6-16/h7-12,16,21,27-28H,3-6H2,1-2H3/b22-20+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 425.91 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108597239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).