4-(2,5-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204089
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c12c3CN(c4cc(ccc4OC)OC)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3)OC
• InChI: InChI=1S/C23H19NO5/c1-26-14-7-9-21(27-2)19(11-14)24-12-18-20(28-13-24)10-8-16-15-5-3-4-6-17(15)23(25)29-22(16)18/h3-11H,12-13H2,1-2H3
• InChIKey: ABPPOUKYOONLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164259999
• PubChem CID: 1767735

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.223407
• LogD (pH = 7.4): 4.223407
• Log P: 4.223407
• Molar Refractivity: 108.2104 cm^3
• Polarizability: 42.498127 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds