6-[4-(benzyloxy)phenyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 204827
• Molecular Formular: C28H25NO4
• Molecular Mass: 439.5024
• Monoisotopic Mass: 439.17835829
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO4/c1-18-26-20(14-25-23-8-5-9-24(23)28(30)33-27(18)25)15-29(17-32-26)21-10-12-22(13-11-21)31-16-19-6-3-2-4-7-19/h2-4,6-7,10-14H,5,8-9,15-17H2,1H3
• InChIKey: BEFPPMCWZLMUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(benzyloxy)phenyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-[4-(benzyloxy)phenyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164260737
• PubChem CID: 1770526

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1527925
• LogD (pH = 7.4): 6.1527925
• Log P: 6.1527925
• Molar Refractivity: 127.4484 cm^3
• Polarizability: 48.725857 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