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

• ChemBase ID: 200820
• Molecular Formular: C23H15NO5
• Molecular Mass: 385.3689
• Monoisotopic Mass: 385.09502259
• SMILES: c\1(=N/c2cc3c(OCO3)cc2)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H15NO5/c1-2-4-18-16(3-1)17(24-15-6-8-20-23(10-15)28-13-26-20)11-21(29-18)14-5-7-19-22(9-14)27-12-25-19/h1-11H,12-13H2/b24-17+
• InChIKey: ZZUWJTHSMFPUOG-JJIBRWJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256730
• PubChem CID: 1285750

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3755784
• LogD (pH = 7.4): 4.3756104
• Log P: 4.375611
• Molar Refractivity: 107.2506 cm^3
• Polarizability: 40.431934 Å^3
• Polar Surface Area: 58.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds