2-[3-(chloromethyl)benzamido]-4,5-dimethoxybenzoic acid

• ChemBase ID: 81758
• Molecular Formular: C17H16ClNO5
• Molecular Mass: 349.76564
• Monoisotopic Mass: 349.0717003
• SMILES: N(c1cc(c(cc1C(=O)O)OC)OC)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1cc(OC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C17H16ClNO5/c1-23-14-7-12(17(21)22)13(8-15(14)24-2)19-16(20)11-5-3-4-10(6-11)9-18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: CXUAIFGPRAMBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)benzamido]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[3-(chloromethyl)benzamido]-4,5-dimethoxybenzoic acid
• Synonyms: 2-{[3-(chloromethyl)benzoyl]amino}-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD01935265
• PubChem SID: 162068877
• PubChem CID: 2777723

CALCULATED PROPERTIES

• Acid pKa: 3.614957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7636863
• LogD (pH = 7.4): 0.3068236
• Log P: 3.644613
• Molar Refractivity: 91.641 cm^3
• Polarizability: 34.037037 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true