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

• ChemBase ID: 83903
• Molecular Formular: C14H15Cl2NO3
• Molecular Mass: 316.1798
• Monoisotopic Mass: 315.04289871
• SMILES: N(c1c(cccc1CC)CC)C(=O)/C(=C(/C(=O)O)\Cl)/Cl
• Canonical SMILES: CCc1cccc(c1NC(=O)/C(=C(/C(=O)O)\Cl)/Cl)CC
• InChI: InChI=1S/C14H15Cl2NO3/c1-3-8-6-5-7-9(4-2)12(8)17-13(18)10(15)11(16)14(19)20/h5-7H,3-4H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: JDSFJBVJTZVNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935496
• PubChem SID: 162071019
• PubChem CID: 2781092

CALCULATED PROPERTIES

• Acid pKa: 2.8976588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5323899
• LogD (pH = 7.4): 0.6017198
• Log P: 4.087272
• Molar Refractivity: 81.7513 cm^3
• Polarizability: 30.161007 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true