4-[2-(3,4-dimethoxyphenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 206619
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C25H23NO5/c1-28-22-9-7-16(13-23(22)29-2)11-12-26-14-20-21(30-15-26)10-8-18-17-5-3-4-6-19(17)25(27)31-24(18)20/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: WFLIGBUARQCEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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: 164262529
• PubChem CID: 1776156

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3256674
• LogD (pH = 7.4): 4.345166
• Log P: 4.345421
• Molar Refractivity: 117.0795 cm^3
• Polarizability: 46.497734 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds