3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 212227
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: N1(C(=O)c2c(C1)cccc2C(=O)O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2Cc3c(C2=O)c(ccc3)C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C19H19NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)9-20-10-12-5-4-6-13(19(22)23)16(12)18(20)21/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: KCOTYEPYPXIJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1H-isoindole-4-carboxylic acid

Database IDs

• PubChem SID: 164268137
• PubChem CID: 4964438

CALCULATED PROPERTIES

• Acid pKa: 3.613292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.048966732
• LogD (pH = 7.4): -1.4068497
• Log P: 1.9315078
• Molar Refractivity: 94.7428 cm^3
• Polarizability: 35.648735 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds