3-[(2,6-diethylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85426
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N(c1c(cccc1CC)CC)C(=O)/C=C/C(=O)O
• Canonical SMILES: CCc1cccc(c1NC(=O)/C=C/C(=O)O)CC
• InChI: InChI=1S/C14H17NO3/c1-3-10-6-5-7-11(4-2)14(10)15-12(16)8-9-13(17)18/h5-9H,3-4H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: HPUZNWHASPOJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-diethylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(2,6-diethylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(2,6-diethylanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 306935-77-3
• MDL Number: MFCD00173827
• PubChem SID: 162072542
• PubChem CID: 708452

CALCULATED PROPERTIES

• Acid pKa: 3.7310069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.540511
• LogD (pH = 7.4): 0.016650245
• Log P: 3.3093677
• Molar Refractivity: 72.1687 cm^3
• Polarizability: 26.376692 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true