3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enamide

• ChemBase ID: 79327
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)N
• Canonical SMILES: COc1c(OC)ccc(c1Cl)/C=C/C(=O)N
• InChI: InChI=1S/C11H12ClNO3/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H2,13,14)
• InChIKey: CTMBNQYIRZBVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enamide
• Synonyms: 3-(2-chloro-3,4-dimethoxyphenyl)acrylamide

Database IDs

• CAS Number: 175135-98-5
• MDL Number: MFCD00084946
• PubChem SID: 162044090
• PubChem CID: 5708526

CALCULATED PROPERTIES

• Acid pKa: 14.920801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.617837
• LogD (pH = 7.4): 1.6178457
• Log P: 1.6178458
• Molar Refractivity: 62.6133 cm^3
• Polarizability: 23.86492 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true