2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetonitrile

• ChemBase ID: 183503
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC#N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: N#CCOc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H17NO5/c1-13-20(14-3-6-17-19(11-14)26-9-2-8-25-17)21(23)16-5-4-15(24-10-7-22)12-18(16)27-13/h3-6,11-12H,2,8-10H2,1H3
• InChIKey: JUMNLWSMUHSZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetonitrile
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetonitrile

Database IDs

• PubChem SID: 164239413
• PubChem CID: 1555405

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4909942
• LogD (pH = 7.4): 2.4909942
• Log P: 2.4909942
• Molar Refractivity: 98.9092 cm^3
• Polarizability: 37.47654 Å^3
• Polar Surface Area: 77.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds