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

• ChemBase ID: 185812
• Molecular Formular: C23H17NO4
• Molecular Mass: 371.38538
• Monoisotopic Mass: 371.11575803
• SMILES: c\1(=N/c2cc3c(OCO3)cc2)/cc(oc2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\c2ccc3c(c2)OCO3)/c2c(o1)cccc2
• InChI: InChI=1S/C23H17NO4/c1-25-17-9-6-15(7-10-17)22-13-19(18-4-2-3-5-20(18)28-22)24-16-8-11-21-23(12-16)27-14-26-21/h2-13H,14H2,1H3/b24-19+
• InChIKey: BQLWKLDPCHHIPP-LYBHJNIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241722
• PubChem CID: 1426516

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5946727
• LogD (pH = 7.4): 4.5947056
• Log P: 4.594706
• Molar Refractivity: 107.9469 cm^3
• Polarizability: 40.4819 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