4-(4-phenoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 203992
• Molecular Formular: C27H23NO4
• Molecular Mass: 425.47582
• Monoisotopic Mass: 425.16270822
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCCC2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H23NO4/c29-27-23-9-5-4-8-21(23)22-14-15-25-24(26(22)32-27)16-28(17-30-25)18-10-12-20(13-11-18)31-19-6-2-1-3-7-19/h1-3,6-7,10-15H,4-5,8-9,16-17H2
• InChIKey: HMLRLBAPUJGWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-(4-phenoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164259902
• PubChem CID: 1767455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.017425
• LogD (pH = 7.4): 6.017425
• Log P: 6.017425
• Molar Refractivity: 122.1732 cm^3
• Polarizability: 47.0204 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds