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

• ChemBase ID: 200930
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c\1(=N/c2cc(c(cc2)OC)OC)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO5/c1-26-20-10-8-16(12-23(20)27-2)25-18-13-22(30-19-6-4-3-5-17(18)19)15-7-9-21-24(11-15)29-14-28-21/h3-13H,14H2,1-2H3/b25-18+
• InChIKey: DAYHIJYYHHPEPB-XIEYBQDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256840
• PubChem CID: 1285749

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4369917
• LogD (pH = 7.4): 4.437034
• Log P: 4.4370346
• Molar Refractivity: 114.4101 cm^3
• Polarizability: 43.00132 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