4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

• ChemBase ID: 186410
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)C1N(c2ccc(cc2)C(=O)O)C(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C25H23NO6/c1-30-19-10-6-15(7-11-19)24-20-14-22(32-3)21(31-2)12-17(20)13-23(27)26(24)18-8-4-16(5-9-18)25(28)29/h4-12,14,24H,13H2,1-3H3,(H,28,29)
• InChIKey: SVSLGDPKEWSYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic acid

Database IDs

• PubChem SID: 164242320
• PubChem CID: 2871055

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.2439353
• LogD (pH = 7.4): 0.54934126
• Log P: 3.6293986
• Molar Refractivity: 118.242 cm^3
• Polarizability: 45.386883 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.1296644
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds