4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile

C28H23BrN2O4 — CID 108671543

IUPAC4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)C)c2)ccc1Br
InChIInChI=1S/C28H23BrN2O4/c1-16(2)35-22-6-4-5-19(14-22)25-24(26(32)20-9-12-23(29)17(3)13-20)27(33)28(34)31(25)21-10-7-18(15-30)8-11-21/h4-14,16,25,32H,1-3H3/b26-24-
InChIKeyBMWHNXHSAIBQCV-LCUIJRPUSA-N
MW531.41 g/mol
LogP6.04
Rot. Bonds5

About 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108671543) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID108671543
Molecular FormulaC28H23BrN2O4
Molecular Weight531.41 g/mol
Exact Mass530.08
IUPAC Name4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)C)c2)ccc1Br
InChIInChI=1S/C28H23BrN2O4/c1-16(2)35-22-6-4-5-19(14-22)25-24(26(32)20-9-12-23(29)17(3)13-20)27(33)28(34)31(25)21-10-7-18(15-30)8-11-21/h4-14,16,25,32H,1-3H3/b26-24-
InChIKeyBMWHNXHSAIBQCV-LCUIJRPUSA-N
XLogP6.04
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
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'}

Analyze 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721205
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666857
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671549
4-[(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671585
4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576337
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601358
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586034
4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108668152
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671427
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586516
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671181

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108671543) is 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(OC(C)C)c2)ccc1Br.
What is the InChIKey of 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is BMWHNXHSAIBQCV-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-16(2)35-22-6-4-5-19(14-22)25-24(26(32)20-9-12-23(29)17(3)13-20)27(33)28(34)31(25)21-10-7-18(15-30)8-11-21/h4-14,16,25,32H,1-3H3/b26-24-.
What are the key properties of 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 531.41 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108671543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).