4-[4-(butan-2-yl)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: 204691
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3)C
• InChI: InChI=1S/C25H23NO3/c1-3-16(2)17-8-10-18(11-9-17)26-14-22-23(28-15-26)13-12-20-19-6-4-5-7-21(19)25(27)29-24(20)22/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: GGPWXYKVQAMTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)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-(sec-butyl)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: 164260601
• PubChem CID: 4221527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.228327
• LogD (pH = 7.4): 6.228327
• Log P: 6.228327
• Molar Refractivity: 114.0758 cm^3
• Polarizability: 44.78859 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds