4-[3-[(3-Bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
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Basic information
- CAS
328999-65-1- Standard SMILES
COc1ccc(C=C2C=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br- InChIKey
ZGDRDWKRLDNVJO-UHFFFAOYSA-N- Molecular formula
- C25H18BrNO4
- Average molar mass
- 476.3 g/mol
- Monoisotopic mass
- 475.04192
Names & identifiers
- Preferred name
- 4-[3-[(3-Bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
- IUPAC
- 4-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
- English name
- 4-[3-(3-bromo-4-methoxybenzylidene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acid
- Molecular formula
- C25H18BrNO4
- Molecular weight
- 476.32
Names & synonyms
ChemDiv1_0204084-[3-(3-bromo-4-methoxybenzylidene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acidBenzoic acid, 4-[3-[(3-bromo-4-methoxyphenyl)methylene]-2,3-dihydro-2-oxo-5-phenyl-1H-pyrrol-1-yl]-
Database identifiers
- CAS
328999-65-1- PubChem CID
- 4363839
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 734
Physicochemical properties
- Boiling point
- 711.2 · 711.2±60.0 °C(Predicted)
- Density
- 1.505 · 1.505±0.06 g/cm3(Predicted)
- pka
- 4.28 · 4.28±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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