(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

C25H26ClNO4 — CID 108619657

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C25H26ClNO4/c1-15-7-6-8-16(13-15)22-21(23(28)17-11-12-20(31-2)19(26)14-17)24(29)25(30)27(22)18-9-4-3-5-10-18/h6-8,11-14,18,22,28H,3-5,9-10H2,1-2H3/b23-21-
InChIKeyQEIFEMUZOWNBNI-LNVKXUELSA-N
MW439.94 g/mol
LogP5.41
Rot. Bonds4

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108619657) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108619657
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C25H26ClNO4/c1-15-7-6-8-16(13-15)22-21(23(28)17-11-12-20(31-2)19(26)14-17)24(29)25(30)27(22)18-9-4-3-5-10-18/h6-8,11-14,18,22,28H,3-5,9-10H2,1-2H3/b23-21-
InChIKeyQEIFEMUZOWNBNI-LNVKXUELSA-N
XLogP5.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
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)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620413
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619651
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648855
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617371
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613004
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620443
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619706
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648103
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619631
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
CID 108640237
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620179

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108619657) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccc(C)c2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QEIFEMUZOWNBNI-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-15-7-6-8-16(13-15)22-21(23(28)17-11-12-20(31-2)19(26)14-17)24(29)25(30)27(22)18-9-4-3-5-10-18/h6-8,11-14,18,22,28H,3-5,9-10H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.94 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).