14-(2,4-dimethoxyphenyl)-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,9,12-tetraen-16-one

• ChemBase ID: 215964
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: C12=CC(c3c(cc(cc3)OC)OC)CC(=O)N1CCc1c2cc2c(c1)OCCCO2
• Canonical SMILES: COc1ccc(c(c1)OC)C1CC(=O)N2C(=C1)c1cc3OCCCOc3cc1CC2
• InChI: InChI=1S/C24H25NO5/c1-27-17-4-5-18(21(13-17)28-2)16-10-20-19-14-23-22(29-8-3-9-30-23)11-15(19)6-7-25(20)24(26)12-16/h4-5,10-11,13-14,16H,3,6-9,12H2,1-2H3
• InChIKey: YGXDQXJLZCKXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2,4-dimethoxyphenyl)-4,8-dioxa-17-azatetracyclo[9.8.0.0^3,^9.0^1^2,^1^7]nonadeca-1(11),2,9,12-tetraen-16-one
• IUPAC Traditional name: 14-(2,4-dimethoxyphenyl)-4,8-dioxa-17-azatetracyclo[9.8.0.0^3,^9.0^1^2,^1^7]nonadeca-1(11),2,9,12-tetraen-16-one

Database IDs

• PubChem SID: 164271874
• PubChem CID: 16406457

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2590804
• LogD (pH = 7.4): 2.2590804
• Log P: 2.2590804
• Molar Refractivity: 114.2342 cm^3
• Polarizability: 43.5763 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