N-(5-chloro-2,4-dimethoxyphenyl)prop-2-enamide

• ChemBase ID: 285113
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(cc(c(cc1OC)OC)Cl)NC(=O)C=C
• Canonical SMILES: C=CC(=O)Nc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C11H12ClNO3/c1-4-11(14)13-8-5-7(12)9(15-2)6-10(8)16-3/h4-6H,1H2,2-3H3,(H,13,14)
• InChIKey: ATXSCAYAPIDSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2,4-dimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-(5-chloro-2,4-dimethoxyphenyl)prop-2-enamide
• Synonyms: N-(5-chloro-2,4-dimethoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091177
• PubChem SID: 180670644
• PubChem CID: 43616316

CALCULATED PROPERTIES

• Acid pKa: 12.914203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2559514
• LogD (pH = 7.4): 2.25595
• Log P: 2.2559514
• Molar Refractivity: 63.2999 cm^3
• Polarizability: 23.77264 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%