2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid

• ChemBase ID: 221066
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: n1(c(cc2c(c1=O)cccc2)C(=O)O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(cc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C19H17NO4/c1-24-15-8-6-13(7-9-15)10-11-20-17(19(22)23)12-14-4-2-3-5-16(14)18(20)21/h2-9,12H,10-11H2,1H3,(H,22,23)
• InChIKey: KWYYUMDMBRVAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethyl]-1-oxoisoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164276976
• PubChem CID: 17015149

CALCULATED PROPERTIES

• Acid pKa: 3.4923537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0319707
• LogD (pH = 7.4): -0.34665954
• Log P: 3.0309954
• Molar Refractivity: 91.4686 cm^3
• Polarizability: 34.09433 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds