(4Z)-12-(3-methoxypropyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 223947
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C\c3cc(OC)c(c(c3)OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C24H27NO7/c1-27-9-5-8-25-13-17-18(31-14-25)7-6-16-22(26)19(32-23(16)17)10-15-11-20(28-2)24(30-4)21(12-15)29-3/h6-7,10-12H,5,8-9,13-14H2,1-4H3/b19-10-
• InChIKey: LITPJJJMJQTQTF-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-12-(3-methoxypropyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4Z)-12-(3-methoxypropyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164279857
• PubChem CID: 25282646

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.449832
• LogD (pH = 7.4): 2.4643579
• Log P: 2.4645462
• Molar Refractivity: 120.1912 cm^3
• Polarizability: 46.062706 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds