2-[3-(4-methoxyphenyl)-4-methylpentyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 197874
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H23NO3/c1-14(2)17(15-8-10-16(25-3)11-9-15)12-13-22-20(23)18-6-4-5-7-19(18)21(22)24/h4-11,14,17H,12-13H2,1-3H3
• InChIKey: GBIFCRZAZCBEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-4-methylpentyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)-4-methylpentyl]isoindole-1,3-dione

Database IDs

• PubChem SID: 164253784
• PubChem CID: 4662963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.235738
• LogD (pH = 7.4): 4.235738
• Log P: 4.235738
• Molar Refractivity: 98.3415 cm^3
• Polarizability: 37.283806 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds