2,3-dimethoxy-6-({[2-(methoxycarbonyl)phenyl]amino}methyl)benzoic acid

• ChemBase ID: 181612
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(c(ccc1CNc1c(C(=O)OC)cccc1)OC)OC)C(=O)O
• Canonical SMILES: COC(=O)c1ccccc1NCc1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C18H19NO6/c1-23-14-9-8-11(15(17(20)21)16(14)24-2)10-19-13-7-5-4-6-12(13)18(22)25-3/h4-9,19H,10H2,1-3H3,(H,20,21)
• InChIKey: RANPVONUDUHTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-({[2-(methoxycarbonyl)phenyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-({[2-(methoxycarbonyl)phenyl]amino}methyl)benzoic acid

Database IDs

• PubChem SID: 164237522
• PubChem CID: 776111

CALCULATED PROPERTIES

• Acid pKa: 3.2297475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.90491587
• LogD (pH = 7.4): -0.27617568
• Log P: 3.0488095
• Molar Refractivity: 93.0723 cm^3
• Polarizability: 34.738415 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds