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

• ChemBase ID: 204001
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H23NO3/c1-25(2,3)16-8-10-17(11-9-16)26-14-21-22(28-15-26)13-12-19-18-6-4-5-7-20(18)24(27)29-23(19)21/h4-13H,14-15H2,1-3H3
• InChIKey: WYXLZVBBSQJQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-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-tert-butylphenyl)-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: 164259911
• PubChem CID: 1767482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0838056
• LogD (pH = 7.4): 6.0838056
• Log P: 6.0838056
• Molar Refractivity: 113.9499 cm^3
• Polarizability: 44.787918 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds