(4E)-N-(2H-1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-imine

• ChemBase ID: 194266
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c\1(=N/c2cc3c(OCO3)cc2)/cc(oc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c/c(=N\c2ccc3c(c2)OCO3)/c2c(o1)cccc2
• InChI: InChI=1S/C24H19NO5/c1-26-20-9-7-15(11-23(20)27-2)22-13-18(17-5-3-4-6-19(17)30-22)25-16-8-10-21-24(12-16)29-14-28-21/h3-13H,14H2,1-2H3/b25-18+
• InChIKey: SPLAFBZIGAEJSE-XIEYBQDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(2H-1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-imine
• IUPAC Traditional name: (4E)-N-(2H-1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)chromen-4-imine

Database IDs

• PubChem SID: 164250176
• PubChem CID: 1426619

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.437002
• LogD (pH = 7.4): 4.437034
• Log P: 4.4370346
• Molar Refractivity: 114.4101 cm^3
• Polarizability: 43.001324 Å^3
• Polar Surface Area: 58.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds