4-[4-(benzyloxy)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 206015
• Molecular Formular: C27H23NO4
• Molecular Mass: 425.47582
• Monoisotopic Mass: 425.16270822
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCC2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO4/c29-27-23-8-4-7-21(23)22-13-14-25-24(26(22)32-27)15-28(17-31-25)19-9-11-20(12-10-19)30-16-18-5-2-1-3-6-18/h1-3,5-6,9-14H,4,7-8,15-17H2
• InChIKey: ONWRUAXSCVBEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164261925
• PubChem CID: 1806479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.639371
• LogD (pH = 7.4): 5.639371
• Log P: 5.639371
• Molar Refractivity: 122.4072 cm^3
• Polarizability: 46.95866 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds