3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one

C24H18BrNO2 — CID 6617573

IUPAC3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C24H18BrNO2/c1-28-23-13-12-17(15-21(23)25)14-19-16-22(18-8-4-2-5-9-18)26(24(19)27)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyDOENNJNBVCRMPD-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.93
Rot. Bonds4

About 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one

3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one (PubChem CID 6617573) has the molecular formula C24H18BrNO2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
PubChem CID6617573
Molecular FormulaC24H18BrNO2
Molecular Weight432.32 g/mol
Exact Mass431.05
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C24H18BrNO2/c1-28-23-13-12-17(15-21(23)25)14-19-16-22(18-8-4-2-5-9-18)26(24(19)27)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyDOENNJNBVCRMPD-UHFFFAOYSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
CID 4618937
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
CID 6300855
(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 45105568
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
CID 45105578
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
CID 6617576
(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 21211101
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373
(3E)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 46495790
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one
CID 3493724
2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 45105597
ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1083587

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one (CID 6617573) is 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one is COc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3)C2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one?
The InChIKey is DOENNJNBVCRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO2/c1-28-23-13-12-17(15-21(23)25)14-19-16-22(18-8-4-2-5-9-18)26(24(19)27)20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one?
3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one has a molecular weight of 432.32 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one is sourced from PubChem (CID 6617573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).