2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225684
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: C(=O)(c1c(CC(=O)NCc2cc(c(cc2)OC)OC)cccc1)O
• Canonical SMILES: COc1cc(CNC(=O)Cc2ccccc2C(=O)O)ccc1OC
• InChI: InChI=1S/C18H19NO5/c1-23-15-8-7-12(9-16(15)24-2)11-19-17(20)10-13-5-3-4-6-14(13)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: JIPLBWPLWZGVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281594
• PubChem CID: 71753462

CALCULATED PROPERTIES

• Acid pKa: 3.851672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44213343
• LogD (pH = 7.4): -1.1434475
• Log P: 2.094441
• Molar Refractivity: 88.8797 cm^3
• Polarizability: 34.033703 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds