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

C28H23BrN2O5 — CID 108671181

IUPAC4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)C)cc2)cc1Br
InChIInChI=1S/C28H23BrN2O5/c1-16(2)36-21-11-6-18(7-12-21)25-24(26(32)19-8-13-23(35-3)22(29)14-19)27(33)28(34)31(25)20-9-4-17(15-30)5-10-20/h4-14,16,25,32H,1-3H3/b26-24-
InChIKeyVGWMGBWLCZXOSV-LCUIJRPUSA-N
MW547.41 g/mol
LogP5.74
Rot. Bonds6

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

4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108671181) has the molecular formula C28H23BrN2O5 and a molecular weight of 547.41 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID108671181
Molecular FormulaC28H23BrN2O5
Molecular Weight547.41 g/mol
Exact Mass546.08
IUPAC Name4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)C)cc2)cc1Br
InChIInChI=1S/C28H23BrN2O5/c1-16(2)36-21-11-6-18(7-12-21)25-24(26(32)19-8-13-23(35-3)22(29)14-19)27(33)28(34)31(25)20-9-4-17(15-30)5-10-20/h4-14,16,25,32H,1-3H3/b26-24-
InChIKeyVGWMGBWLCZXOSV-LCUIJRPUSA-N
XLogP5.74
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.41
LogP ≤ 55.74
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-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-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

4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583058
4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576337
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665962
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671046
4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583012
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671543
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665375
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601376
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601358
4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576325
[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687759
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670866

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108671181) is 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(OC(C)C)cc2)cc1Br.
What is the InChIKey of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is VGWMGBWLCZXOSV-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23BrN2O5/c1-16(2)36-21-11-6-18(7-12-21)25-24(26(32)19-8-13-23(35-3)22(29)14-19)27(33)28(34)31(25)20-9-4-17(15-30)5-10-20/h4-14,16,25,32H,1-3H3/b26-24-.
What are the key properties of 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 547.41 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108671181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).