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

• ChemBase ID: 223926
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H22N2O5/c1-28-19-10-9-14(12-20(19)29-2)18-13-16(15-6-3-4-7-17(15)24-18)22(27)23-11-5-8-21(25)26/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: WEPIYQSIVZADMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279836
• PubChem CID: 49652596

CALCULATED PROPERTIES

• Acid pKa: 4.3075247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7022002
• LogD (pH = 7.4): -0.03595562
• Log P: 2.9266071
• Molar Refractivity: 107.184 cm^3
• Polarizability: 43.63772 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds