2-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 192250
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(C1OCCC(C1)(CCN1C(=O)c2c(C1=O)cccc2)c1ccccc1)C
• InChI: InChI=1S/C24H27NO3/c1-17(2)21-16-24(13-15-28-21,18-8-4-3-5-9-18)12-14-25-22(26)19-10-6-7-11-20(19)23(25)27/h3-11,17,21H,12-16H2,1-2H3
• InChIKey: ZGSILOAQGSSZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]isoindole-1,3-dione

Database IDs

• PubChem SID: 164248160
• PubChem CID: 2964480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4434223
• LogD (pH = 7.4): 4.4434223
• Log P: 4.4434223
• Molar Refractivity: 110.1675 cm^3
• Polarizability: 42.09746 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds