butyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

• ChemBase ID: 204287
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C25H25NO5/c1-2-3-13-29-24(27)16-7-9-17(10-8-16)26-14-21-22(30-15-26)12-11-19-18-5-4-6-20(18)25(28)31-23(19)21/h7-12H,2-6,13-15H2,1H3
• InChIKey: WKCTZJJIOIGIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate
• IUPAC Traditional name: butyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

Database IDs

• PubChem SID: 164260197
• PubChem CID: 1768333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3999453
• LogD (pH = 7.4): 5.3999453
• Log P: 5.3999453
• Molar Refractivity: 117.2303 cm^3
• Polarizability: 44.798805 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds