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

• ChemBase ID: 187281
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: N1(C(=O)Cc2c(C1c1ccc(cc1)OCC)cc(c(c2)OC)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(c2ccc(cc2)C(=O)O)C(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C26H25NO6/c1-4-33-20-11-7-16(8-12-20)25-21-15-23(32-3)22(31-2)13-18(21)14-24(28)27(25)19-9-5-17(6-10-19)26(29)30/h5-13,15,25H,4,14H2,1-3H3,(H,29,30)
• InChIKey: ZSCNIRFZUMPJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243191
• PubChem CID: 3798065

CALCULATED PROPERTIES

• Acid pKa: 4.1296644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6007433
• LogD (pH = 7.4): 0.9061492
• Log P: 3.9862065
• Molar Refractivity: 122.9906 cm^3
• Polarizability: 47.224655 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds