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

• ChemBase ID: 194691
• Molecular Formular: C30H33NO7
• Molecular Mass: 519.58552
• Monoisotopic Mass: 519.2257024
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OCC)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1cc(ccc1OCC)C1c2cc(OCC)c(cc2CC(=O)N1c1ccc(cc1)C(=O)O)OCC
• InChI: InChI=1S/C30H33NO7/c1-5-35-24-14-11-20(15-25(24)36-6-2)29-23-18-27(38-8-4)26(37-7-3)16-21(23)17-28(32)31(29)22-12-9-19(10-13-22)30(33)34/h9-16,18,29H,5-8,17H2,1-4H3,(H,33,34)
• InChIKey: BKWBUUYCHYLRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250601
• PubChem CID: 3606252

CALCULATED PROPERTIES

• Acid pKa: 4.1296625
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.5134938
• LogD (pH = 7.4): 1.8189005
• Log P: 4.898959
• Molar Refractivity: 143.6996 cm^3
• Polarizability: 55.26974 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds