4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C27H21BrN2O5 — CID 108668152

IUPAC4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C27H21BrN2O5/c1-15-13-17(9-12-20(15)28)24(31)22-23(19-5-4-6-21(34-2)26(19)35-3)30(27(33)25(22)32)18-10-7-16(14-29)8-11-18/h4-13,23,31H,1-3H3/b24-22-
InChIKeyLKNODNVXDKTEHN-GYHWCHFESA-N
MW533.38 g/mol
LogP5.27
Rot. Bonds5

About 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108668152) has the molecular formula C27H21BrN2O5 and a molecular weight of 533.38 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108668152
Molecular FormulaC27H21BrN2O5
Molecular Weight533.38 g/mol
Exact Mass532.06
IUPAC Name4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C27H21BrN2O5/c1-15-13-17(9-12-20(15)28)24(31)22-23(19-5-4-6-21(34-2)26(19)35-3)30(27(33)25(22)32)18-10-7-16(14-29)8-11-18/h4-13,23,31H,1-3H3/b24-22-
InChIKeyLKNODNVXDKTEHN-GYHWCHFESA-N
XLogP5.27
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579106
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671543
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595
4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583058
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615284
N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667978
4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579612
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671181
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579582
4-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579552
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108668152) is 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1OC.
What is the InChIKey of 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is LKNODNVXDKTEHN-GYHWCHFESA-N. The full InChI is InChI=1S/C27H21BrN2O5/c1-15-13-17(9-12-20(15)28)24(31)22-23(19-5-4-6-21(34-2)26(19)35-3)30(27(33)25(22)32)18-10-7-16(14-29)8-11-18/h4-13,23,31H,1-3H3/b24-22-.
What are the key properties of 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 533.38 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108668152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).