2-[(2Z)-2-chloro-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid

• ChemBase ID: 71180
• Molecular Formular: C18H16ClNO5
• Molecular Mass: 361.77634
• Monoisotopic Mass: 361.0717003
• SMILES: C(=O)(c1c(cccc1)NC(=O)/C(=C/c1cc(c(cc1)OC)OC)/Cl)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C(/C(=O)Nc1ccccc1C(=O)O)\Cl
• InChI: InChI=1S/C18H16ClNO5/c1-24-15-8-7-11(10-16(15)25-2)9-13(19)17(21)20-14-6-4-3-5-12(14)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)/b13-9-
• InChIKey: DEVNHOGTVVGHRD-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-chloro-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2Z)-2-chloro-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid
• Synonyms: 2-[2-Chloro-3-(3,4-dimethoxy-phenyl)-acryloylamino]-benzoic acid

Database IDs

• PubChem SID: 162103563
• PubChem CID: 71299862

CALCULATED PROPERTIES

• Acid pKa: 3.549125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.007181
• LogD (pH = 7.4): 0.5914556
• Log P: 3.9515808
• Molar Refractivity: 96.3111 cm^3
• Polarizability: 35.732433 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false