(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C22H21ClN2O4 — CID 108596987

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C22H21ClN2O4/c23-16-12-14(6-7-17(16)26)19-18(20(27)13-8-10-24-11-9-13)21(28)22(29)25(19)15-4-2-1-3-5-15/h6-12,15,19,26-27H,1-5H2/b20-18-
InChIKeyMDBABOQXKJGWBJ-ZZEZOPTASA-N
MW412.87 g/mol
LogP4.20
Rot. Bonds3

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108596987) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108596987
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C22H21ClN2O4/c23-16-12-14(6-7-17(16)26)19-18(20(27)13-8-10-24-11-9-13)21(28)22(29)25(19)15-4-2-1-3-5-15/h6-12,15,19,26-27H,1-5H2/b20-18-
InChIKeyMDBABOQXKJGWBJ-ZZEZOPTASA-N
XLogP4.20
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108597218
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596983
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640867
(4Z)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612474
(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)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635251

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108596987) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccncc1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MDBABOQXKJGWBJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21ClN2O4/c23-16-12-14(6-7-17(16)26)19-18(20(27)13-8-10-24-11-9-13)21(28)22(29)25(19)15-4-2-1-3-5-15/h6-12,15,19,26-27H,1-5H2/b20-18-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 412.87 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).