(2Z)-3-[(2-ethoxyphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 58400
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=C\C(=O)Nc1ccccc1OCC)\C(=O)O
• Canonical SMILES: CCOc1ccccc1NC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-2-17-10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7-
• InChIKey: BLCLJDWSZXZERU-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(2-ethoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(2-ethoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (2Z)-4-[(2-Ethoxyphenyl)amino]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00134740
• PubChem SID: 162063163
• PubChem CID: 1581599

CALCULATED PROPERTIES

• Acid pKa: 3.0221024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84987354
• LogD (pH = 7.4): -1.8793874
• Log P: 1.5925243
• Molar Refractivity: 64.0961 cm^3
• Polarizability: 23.561123 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false