2-({[2-methoxy-5-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225370
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)Cc1ccccc1C(=O)O)OC
• InChI: InChI=1S/C18H17NO6/c1-24-15-8-7-12(18(23)25-2)9-14(15)19-16(20)10-11-5-3-4-6-13(11)17(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: XNMHQPWPHLZPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-methoxy-5-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-methoxy-5-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281280
• PubChem CID: 56763576

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89630777
• LogD (pH = 7.4): -0.68924665
• Log P: 2.5486846
• Molar Refractivity: 91.3876 cm^3
• Polarizability: 34.1241 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds