2,3-dichloro-3-[(2-ethyl-6-methylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85563
• Molecular Formular: C13H13Cl2NO3
• Molecular Mass: 302.15322
• Monoisotopic Mass: 301.02724864
• SMILES: N(c1c(cccc1CC)C)C(=O)/C(=C(/C(=O)O)\Cl)/Cl
• Canonical SMILES: CCc1cccc(c1NC(=O)/C(=C(/C(=O)O)\Cl)/Cl)C
• InChI: InChI=1S/C13H13Cl2NO3/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(18)19/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: CEJAFXRNLBHTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-3-[(2-ethyl-6-methylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-3-[(2-ethyl-6-methylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 2,3-dichloro-4-(2-ethyl-6-methylanilino)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00111232
• PubChem SID: 162072679
• PubChem CID: 2795438

CALCULATED PROPERTIES

• Acid pKa: 2.80737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.008221
• LogD (pH = 7.4): 0.14923933
• Log P: 3.6427035
• Molar Refractivity: 77.1503 cm^3
• Polarizability: 28.337145 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true