2-(2-chlorobenzamido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 234653
• Molecular Formular: C16H14ClNO5
• Molecular Mass: 335.73906
• Monoisotopic Mass: 335.05605023
• SMILES: c1(c(NC(=O)c2c(Cl)cccc2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2Cl)c(cc1OC)C(=O)O
• InChI: InChI=1S/C16H14ClNO5/c1-22-13-7-10(16(20)21)12(8-14(13)23-2)18-15(19)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H,18,19)(H,20,21)
• InChIKey: IVKQQBXBFXAHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzamido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(2-chlorobenzamido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD02031957
• PubChem SID: 164290563
• PubChem CID: 2103984

CALCULATED PROPERTIES

• Acid pKa: 3.6147423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7802825
• LogD (pH = 7.4): 0.32350293
• Log P: 3.6614156
• Molar Refractivity: 86.5789 cm^3
• Polarizability: 32.275032 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%