2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

• ChemBase ID: 251736
• Molecular Formular: C11H13Cl2NO2
• Molecular Mass: 262.13242
• Monoisotopic Mass: 261.03233402
• SMILES: N(C(=O)C(Cl)C)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)C(Cl)C)C
• InChI: InChI=1S/C11H13Cl2NO2/c1-6-4-9(14-11(15)7(2)12)10(16-3)5-8(6)13/h4-5,7H,1-3H3,(H,14,15)
• InChIKey: HGOAHJZPRGLRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• Synonyms: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD08444171
• PubChem SID: 164307646
• PubChem CID: 16226993

CALCULATED PROPERTIES

• Acid pKa: 11.892846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2768588
• LogD (pH = 7.4): 3.2768457
• Log P: 3.276859
• Molar Refractivity: 66.4773 cm^3
• Polarizability: 25.095995 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.198

Product Information

• Purity: 95%