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

• ChemBase ID: 185830
• Molecular Formular: C23H17NO4
• Molecular Mass: 371.38538
• Monoisotopic Mass: 371.11575803
• SMILES: c\1(=N/c2ccc(cc2)OC)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17NO4/c1-25-17-9-7-16(8-10-17)24-19-13-22(28-20-5-3-2-4-18(19)20)15-6-11-21-23(12-15)27-14-26-21/h2-13H,14H2,1H3/b24-19+
• InChIKey: QIMLEDFPZHKZDA-LYBHJNIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241740
• PubChem CID: 1426924

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5946045
• LogD (pH = 7.4): 4.5947046
• Log P: 4.594706
• Molar Refractivity: 107.9469 cm^3
• Polarizability: 40.48178 Å^3
• Polar Surface Area: 49.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds