4-(4-ethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207212
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H21NO4/c1-2-25-15-8-6-14(7-9-15)23-12-19-20(26-13-23)11-10-17-16-4-3-5-18(16)22(24)27-21(17)19/h6-11H,2-5,12-13H2,1H3
• InChIKey: YJCVIQKZEHPFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164263122
• PubChem CID: 1778375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.271706
• LogD (pH = 7.4): 4.271706
• Log P: 4.271706
• Molar Refractivity: 102.5432 cm^3
• Polarizability: 39.208862 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds