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

• ChemBase ID: 204029
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C25H27NO4/c1-2-3-14-28-18-10-8-17(9-11-18)26-15-22-23(29-16-26)13-12-20-19-6-4-5-7-21(19)25(27)30-24(20)22/h8-13H,2-7,14-16H2,1H3
• InChIKey: IEUCGFYTOYMPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butoxyphenyl)-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-butoxyphenyl)-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: 164259939
• PubChem CID: 1767574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.683366
• LogD (pH = 7.4): 5.683366
• Log P: 5.683366
• Molar Refractivity: 116.2692 cm^3
• Polarizability: 44.732525 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds