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

• ChemBase ID: 187997
• Molecular Formular: C23H17NO3
• Molecular Mass: 355.38598
• Monoisotopic Mass: 355.12084341
• SMILES: c\1(=N/c2ccc(cc2)C)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17NO3/c1-15-6-9-17(10-7-15)24-19-13-22(27-20-5-3-2-4-18(19)20)16-8-11-21-23(12-16)26-14-25-21/h2-13H,14H2,1H3/b24-19+
• InChIKey: MZCJQWDMZQLYIP-LYBHJNIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243907
• PubChem CID: 1773980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.265717
• LogD (pH = 7.4): 5.2657976
• Log P: 5.2657986
• Molar Refractivity: 106.5249 cm^3
• Polarizability: 39.738983 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds