methyl 4-{[7-(cyanomethoxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 196916
• Molecular Formular: C19H13NO6
• Molecular Mass: 351.30962
• Monoisotopic Mass: 351.07428714
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC#N)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: N#CCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H13NO6/c1-23-19(22)12-2-4-13(5-3-12)26-17-11-25-16-10-14(24-9-8-20)6-7-15(16)18(17)21/h2-7,10-11H,9H2,1H3
• InChIKey: RDFGASRWPKFPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[7-(cyanomethoxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[7-(cyanomethoxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164252826
• PubChem CID: 1738252

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6082466
• LogD (pH = 7.4): 2.6082466
• Log P: 2.6082466
• Molar Refractivity: 91.0678 cm^3
• Polarizability: 34.55538 Å^3
• Polar Surface Area: 94.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds