(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one

C26H20BrNO3 — CID 45105568

IUPAC(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3cccc(C(C)=O)c3)C2=O)cc1Br
InChIInChI=1S/C26H20BrNO3/c1-17(29)20-9-6-10-22(15-20)28-24(19-7-4-3-5-8-19)16-21(26(28)30)13-18-11-12-25(31-2)23(27)14-18/h3-16H,1-2H3/b21-13+
InChIKeyOKIUULHBASLCTQ-FYJGNVAPSA-N
MW474.35 g/mol
LogP6.13
Rot. Bonds5

About (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one

(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one (PubChem CID 45105568) has the molecular formula C26H20BrNO3 and a molecular weight of 474.35 g/mol. Its IUPAC name is (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
PubChem CID45105568
Molecular FormulaC26H20BrNO3
Molecular Weight474.35 g/mol
Exact Mass473.06
IUPAC Name(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3cccc(C(C)=O)c3)C2=O)cc1Br
InChIInChI=1S/C26H20BrNO3/c1-17(29)20-9-6-10-22(15-20)28-24(19-7-4-3-5-8-19)16-21(26(28)30)13-18-11-12-25(31-2)23(27)14-18/h3-16H,1-2H3/b21-13+
InChIKeyOKIUULHBASLCTQ-FYJGNVAPSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-1,5-diphenylpyrrol-2-one
CID 6617573
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
CID 6300855
3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
CID 4618937
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
CID 6617576
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
CID 45105578
(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 21211101
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
(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
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one (CID 45105568) is (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one is COc1ccc(/C=C2\C=C(c3ccccc3)N(c3cccc(C(C)=O)c3)C2=O)cc1Br.
What is the InChIKey of (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
The InChIKey is OKIUULHBASLCTQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H20BrNO3/c1-17(29)20-9-6-10-22(15-20)28-24(19-7-4-3-5-8-19)16-21(26(28)30)13-18-11-12-25(31-2)23(27)14-18/h3-16H,1-2H3/b21-13+.
What are the key properties of (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one?
(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one has a molecular weight of 474.35 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one is sourced from PubChem (CID 45105568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).