(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-11-(furan-2-ylmethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 220940
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(O/C(=C\c3c(c(OC)ccc3)OC)/C1=O)c(c1c(c2)CN(CO1)Cc1occc1)C
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1ccco1
• InChI: InChI=1S/C25H23NO6/c1-15-23-17(12-26(14-31-23)13-18-7-5-9-30-18)10-19-22(27)21(32-24(15)19)11-16-6-4-8-20(28-2)25(16)29-3/h4-11H,12-14H2,1-3H3/b21-11-
• InChIKey: VTTBXPYVNMIJGU-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-11-(furan-2-ylmethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-11-(furan-2-ylmethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

Database IDs

• PubChem SID: 164276850
• PubChem CID: 42507040

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.904035
• LogD (pH = 7.4): 3.9073322
• Log P: 3.9073744
• Molar Refractivity: 119.8638 cm^3
• Polarizability: 45.53602 Å^3
• Polar Surface Area: 70.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds