2-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 191991
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C26H25NO3/c1-18(2)30-21-14-12-20(13-15-21)22(19-8-4-3-5-9-19)16-17-27-25(28)23-10-6-7-11-24(23)26(27)29/h3-15,18,22H,16-17H2,1-2H3
• InChIKey: FSTGTILPDULAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(4-isopropoxyphenyl)-3-phenylpropyl]isoindole-1,3-dione

Database IDs

• PubChem SID: 164247901
• PubChem CID: 3715635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.411337
• LogD (pH = 7.4): 5.411337
• Log P: 5.411337
• Molar Refractivity: 118.4543 cm^3
• Polarizability: 45.04328 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds