2-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 200302
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C18H15NO6/c1-22-11-2-4-12(5-3-11)25-16-9-24-15-8-13(23-10-17(19)20)6-7-14(15)18(16)21/h2-9H,10H2,1H3,(H2,19,20)
• InChIKey: XHETYILTJNYRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256212
• PubChem CID: 908451

CALCULATED PROPERTIES

• Acid pKa: 14.624193
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5822068
• LogD (pH = 7.4): 1.5822068
• Log P: 1.5822068
• Molar Refractivity: 88.3486 cm^3
• Polarizability: 34.01036 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds