2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetonitrile

• ChemBase ID: 212729
• Molecular Formular: C19H15NO5
• Molecular Mass: 337.3261
• Monoisotopic Mass: 337.09502259
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC#N)c1c(ccc(c1)OC)OC
• Canonical SMILES: N#CCOc1ccc2c(c1)oc(=O)c(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H15NO5/c1-22-13-5-6-17(23-2)15(10-13)16-9-12-3-4-14(24-8-7-20)11-18(12)25-19(16)21/h3-6,9-11H,8H2,1-2H3
• InChIKey: PMIXBFZQVQNODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268639
• PubChem CID: 4965735

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5143657
• LogD (pH = 7.4): 2.5143657
• Log P: 2.5143657
• Molar Refractivity: 90.4542 cm^3
• Polarizability: 34.612034 Å^3
• Polar Surface Area: 77.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds