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

• ChemBase ID: 119024
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CN1C(=O)c2c(C1=O)cccc2)C=O
• InChI: InChI=1S/C17H13NO4/c1-22-15-7-6-11(10-19)8-12(15)9-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-8,10H,9H2,1H3
• InChIKey: YRHPTEBYNCHWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-((1,3-dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde

Database IDs

• PubChem SID: 162107259
• PubChem CID: 818605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1964033
• LogD (pH = 7.4): 2.1964033
• Log P: 2.1964033
• Molar Refractivity: 81.8713 cm^3
• Polarizability: 29.993683 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true