4-[(4-methoxycarbonyl-5-methyl-2-oxo-1H-pyrrol-3-ylidene)methyl]benzoic acid
Basic information
- CAS
312515-37-0- Standard SMILES
COC(=O)C1=C(C)NC(=O)C1=Cc1ccc(C(=O)O)cc1- InChIKey
NJHMLOWAEDELEO-UHFFFAOYSA-N- Molecular formula
- C15H13NO5
- Average molar mass
- 287.27 g/mol
Names & identifiers
- Preferred name
- 4-[(4-methoxycarbonyl-5-methyl-2-oxo-1H-pyrrol-3-ylidene)methyl]benzoic acid
- IUPAC
- 4-[(4-methoxycarbonyl-5-methyl-2-oxo-1H-pyrrol-3-ylidene)methyl]benzoic acid
- English name
- 4-(4-Carboxy-benzylidene)-2-methyl-5-oxo-4,5-dihydro-1 H-pyrrole-3-carboxylic acid methyl ester
- Molecular formula
- C15H13NO5
- Molecular weight
- 287.27
Names & synonyms
4-[(4-methoxycarbonyl-5-methyl-2-oxo-1H-pyrrol-3-ylidene)methyl]benzoic acid312515-37-0CBMicro_0364084-(4-Carboxy-benzylidene)-2-methyl-5-oxo-44-(4-Carboxy-benzylidene)-2-methyl-5-oxo-4,5-dihydro-1 H-pyrrole-3-carboxylic acid methyl ester1H-Pyrrole-3-carboxylic acid, 4-[(4-carboxyphenyl)methylene]-4,5-dihydro-2-methyl-5-oxo-, 3-methyl ester
Database identifiers
- CAS
312515-37-0
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 570.7 · 570.7±50.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- pka
- 4.06 · 4.06±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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