propyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate

• ChemBase ID: 206379
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C25H21NO5/c1-2-13-29-24(27)16-7-9-17(10-8-16)26-14-21-22(30-15-26)12-11-19-18-5-3-4-6-20(18)25(28)31-23(19)21/h3-12H,2,13-15H2,1H3
• InChIKey: KIEAKIOLYBEAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate
• IUPAC Traditional name: propyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate

Database IDs

• PubChem SID: 164262289
• PubChem CID: 1807581

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4215565
• LogD (pH = 7.4): 5.4215565
• Log P: 5.4215565
• Molar Refractivity: 116.5819 cm^3
• Polarizability: 45.564556 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds