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

• ChemBase ID: 220519
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: n1(c(cc2c(c1=O)cccc2)C(=O)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(cc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C18H15NO4/c1-23-16-9-5-3-7-13(16)11-19-15(18(21)22)10-12-6-2-4-8-14(12)17(19)20/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: FVLIGPQAXGQYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276429
• PubChem CID: 16649392

CALCULATED PROPERTIES

• Acid pKa: 3.5254428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7751331
• LogD (pH = 7.4): -0.6252958
• Log P: 2.7423341
• Molar Refractivity: 86.7136 cm^3
• Polarizability: 32.25436 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds