2-({[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225129
• Molecular Formular: C19H19NO7
• Molecular Mass: 373.35666
• Monoisotopic Mass: 373.11615195
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)Cc1ccccc1C(=O)O)OC
• InChI: InChI=1S/C19H19NO7/c1-25-15-9-13(19(24)27-3)14(10-16(15)26-2)20-17(21)8-11-6-4-5-7-12(11)18(22)23/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: INTJKFKTJDDBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281039
• PubChem CID: 56723697

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3886366
• LogD (pH = 7.4): -0.1969154
• Log P: 3.0410132
• Molar Refractivity: 97.8508 cm^3
• Polarizability: 36.672836 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds