(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione

C23H21Cl2NO4 — CID 108596983

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c24-15-6-4-5-14(11-15)21(28)19-20(13-9-10-18(27)17(25)12-13)26(23(30)22(19)29)16-7-2-1-3-8-16/h4-6,9-12,16,20,27-28H,1-3,7-8H2/b21-19-
InChIKeyGJLKONHONFQHSX-VZCXRCSSSA-N
MW446.33 g/mol
LogP5.45
Rot. Bonds3

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione (PubChem CID 108596983) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
PubChem CID108596983
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c24-15-6-4-5-14(11-15)21(28)19-20(13-9-10-18(27)17(25)12-13)26(23(30)22(19)29)16-7-2-1-3-8-16/h4-6,9-12,16,20,27-28H,1-3,7-8H2/b21-19-
InChIKeyGJLKONHONFQHSX-VZCXRCSSSA-N
XLogP5.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.45
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)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108597218
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108596987
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620443
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597229
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597239
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677061

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione (CID 108596983) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione?
The InChIKey is GJLKONHONFQHSX-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c24-15-6-4-5-14(11-15)21(28)19-20(13-9-10-18(27)17(25)12-13)26(23(30)22(19)29)16-7-2-1-3-8-16/h4-6,9-12,16,20,27-28H,1-3,7-8H2/b21-19-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione has a molecular weight of 446.33 g/mol, XLogP of 5.45, 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)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).