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

C25H20BrNO3 — CID 4618937

IUPAC3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1Br
InChIInChI=1S/C25H20BrNO3/c1-29-23-13-12-17(15-20(23)26)14-19-16-22(18-8-4-3-5-9-18)27(25(19)28)21-10-6-7-11-24(21)30-2/h3-16H,1-2H3
InChIKeySRGTZZNCPLYZNH-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.94
Rot. Bonds5

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

3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one (PubChem CID 4618937) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
PubChem CID4618937
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1Br
InChIInChI=1S/C25H20BrNO3/c1-29-23-13-12-17(15-20(23)26)14-19-16-22(18-8-4-3-5-9-18)27(25(19)28)21-10-6-7-11-24(21)30-2/h3-16H,1-2H3
InChIKeySRGTZZNCPLYZNH-UHFFFAOYSA-N
XLogP5.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.94
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
(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 45105568
(3E)-1-benzyl-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 21211101
(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
ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1083587
3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrol-2-one
CID 6620584
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334867
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599495
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one (CID 4618937) is 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one is COc1ccc(C=C2C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one?
The InChIKey is SRGTZZNCPLYZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO3/c1-29-23-13-12-17(15-20(23)26)14-19-16-22(18-8-4-3-5-9-18)27(25(19)28)21-10-6-7-11-24(21)30-2/h3-16H,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one?
3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one has a molecular weight of 462.34 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 4618937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).