2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetic acid

• ChemBase ID: 223771
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H18N2O5/c1-26-17-8-7-12(9-18(17)27-2)16-10-14(20(25)21-11-19(23)24)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: KARCVZBMMVXBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetic acid
• IUPAC Traditional name: {[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetic acid

Database IDs

• PubChem SID: 164279681
• PubChem CID: 49652478

CALCULATED PROPERTIES

• Acid pKa: 3.705538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5821282
• LogD (pH = 7.4): -0.9126065
• Log P: 2.24767
• Molar Refractivity: 97.7296 cm^3
• Polarizability: 39.95235 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds