4-[4-(benzyloxy)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205667
• Molecular Formular: C28H21NO4
• Molecular Mass: 435.47064
• Monoisotopic Mass: 435.14705816
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H21NO4/c30-28-24-9-5-4-8-22(24)23-14-15-26-25(27(23)33-28)16-29(18-32-26)20-10-12-21(13-11-20)31-17-19-6-2-1-3-7-19/h1-15H,16-18H2
• InChIKey: YFUBHGPKJGMLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164261577
• PubChem CID: 1774501

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.105551
• LogD (pH = 7.4): 6.105551
• Log P: 6.105551
• Molar Refractivity: 126.3598 cm^3
• Polarizability: 49.600533 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