4-((2,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoic acid
Basic information
- CAS
496011-39-3- Standard SMILES
COc1ccc(NC(=O)/C=C/C(=O)O)c(OC)c1- InChIKey
RZOGENBZVRGYHU-AATRIKPKSA-N- Molecular formula
- C12H13NO5
- Average molar mass
- 251.23 g/mol
- Monoisotopic mass
- 251.07937252
Names & identifiers
- Preferred name
- 4-((2,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoic acid
- IUPAC
- (E)-4-(2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
- English name
- 2-Butenoic acid, 4-[(2,4-dimethoxyphenyl)amino]-4-oxo-
- Molecular formula
- C12H13NO5
- Molecular weight
- 251.24
Names & synonyms
496011-39-34-((2,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoic acid(E)-4-(2,4-dimethoxyanilino)-4-oxobut-2-enoic acid3-(2,4-Dimethoxy-phenylcarbamoyl)-acrylic acid4-(2,4-dimethoxyanilino)-4-oxo-2-butenoic acid95695-51-5MLS000850776CHEMBL1581660DTXSID801325417HMS1447M17HMS2810M23STK991855
Show more names
2-Butenoic acid, 4-[(2,4-dimethoxyphenyl)amino]-4-oxo-
AKOS0023120202',4'-DIMETHOXYMALEANILIC ACIDIDI1_017300SMR000456793ST503253494-((2,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoicacid(2E)-4-(2,4-Dimethoxyanilino)-4-oxobut-2-enoic acid(2E)-3-[N-(2,4-dimethoxyphenyl)carbamoyl]prop-2-enoic acid
Database identifiers
- CAS
496011-39-3- PubChem CID
- 708945
- DTXSID
DTXSID801325417- ChEMBL
CHEMBL1581660
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 328
Experimental & physicochemical properties
Solubility37 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 503.9 · 503.9±50.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 3.44 · 3.44±0.10(Predicted)
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Compound notes
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