3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,5-dimethoxybenzoic acid

• ChemBase ID: 232430
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1c(c(cc(c1)C(=O)O)OC)OC
• Canonical SMILES: COc1c(cc(cc1OC)C(=O)O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H15NO6/c1-24-14-8-10(18(22)23)7-11(15(14)25-2)9-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-8H,9H2,1-2H3,(H,22,23)
• InChIKey: ZZUUPXFZZZPAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoic acid
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-4,5-dimethoxy-benzoic acid

Database IDs

• MDL Number: MFCD04613017
• PubChem SID: 164288340
• PubChem CID: 2461709

CALCULATED PROPERTIES

• Acid pKa: 4.0992517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5693558
• LogD (pH = 7.4): -1.1155967
• Log P: 1.9838126
• Molar Refractivity: 89.0067 cm^3
• Polarizability: 33.017174 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%