2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetonitrile

• ChemBase ID: 223838
• Molecular Formular: C21H13NO6
• Molecular Mass: 375.33102
• Monoisotopic Mass: 375.07428714
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(cc2)OCC#N
• Canonical SMILES: N#CCOc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C21H13NO6/c1-25-17-4-2-3-12-9-16(21(24)28-20(12)17)15-11-19(23)27-18-10-13(26-8-7-22)5-6-14(15)18/h2-6,9-11H,8H2,1H3
• InChIKey: STKBFDKZSDBFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetonitrile
• IUPAC Traditional name: 2-{[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxy}acetonitrile

Database IDs

• PubChem SID: 164279748
• PubChem CID: 7198240

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1293907
• LogD (pH = 7.4): 2.1293907
• Log P: 2.1293907
• Molar Refractivity: 98.7224 cm^3
• Polarizability: 37.422985 Å^3
• Polar Surface Area: 94.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds