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

• ChemBase ID: 185691
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c\1(=N/c2cc(cc(c2)OC)OC)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(OC)cc(c1)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO5/c1-26-17-10-16(11-18(12-17)27-2)25-20-13-23(30-21-6-4-3-5-19(20)21)15-7-8-22-24(9-15)29-14-28-22/h3-13H,14H2,1-2H3/b25-20+
• InChIKey: PKPWFKWZZAFEJN-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241601
• PubChem CID: 1414369

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.437029
• LogD (pH = 7.4): 4.4370346
• Log P: 4.4370346
• Molar Refractivity: 114.4101 cm^3
• Polarizability: 43.000786 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