4-(4-ethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 206862
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H19NO4/c1-2-26-16-9-7-15(8-10-16)24-13-20-21(27-14-24)12-11-18-17-5-3-4-6-19(17)23(25)28-22(18)20/h3-12H,2,13-14H2,1H3
• InChIKey: VHGSDDDGSCLWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164262772
• PubChem CID: 1777418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.737886
• LogD (pH = 7.4): 4.737886
• Log P: 4.737886
• Molar Refractivity: 106.4958 cm^3
• Polarizability: 41.83053 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