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

• ChemBase ID: 201157
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OCC)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(cc1)OC)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C27H27NO6/c1-4-33-23-14-19-15-25(29)28(20-10-6-18(7-11-20)27(30)31)26(22(19)16-24(23)34-5-2)17-8-12-21(32-3)13-9-17/h6-14,16,26H,4-5,15H2,1-3H3,(H,30,31)
• InChIKey: DDUXLSHPLFYPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257067
• PubChem CID: 4585342

CALCULATED PROPERTIES

• Acid pKa: 4.1296644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9575512
• LogD (pH = 7.4): 1.2629572
• Log P: 4.3430147
• Molar Refractivity: 127.7392 cm^3
• Polarizability: 49.063034 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds