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

• ChemBase ID: 188113
• Molecular Formular: C24H19NO3
• Molecular Mass: 369.41256
• Monoisotopic Mass: 369.13649347
• SMILES: c\1(=N/c2cc(cc(c2)C)C)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(C)cc(c1)/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO3/c1-15-9-16(2)11-18(10-15)25-20-13-23(28-21-6-4-3-5-19(20)21)17-7-8-22-24(12-17)27-14-26-22/h3-13H,14H2,1-2H3/b25-20+
• InChIKey: IFROAPURQPKYKD-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244023
• PubChem CID: 1774147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.77917
• LogD (pH = 7.4): 5.779219
• Log P: 5.77922
• Molar Refractivity: 111.5661 cm^3
• Polarizability: 41.505386 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