7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 195112
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1cc(OC)ccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H20O5/c1-3-5-14-11-21(23)26-20-12-17(8-9-18(14)20)25-13-19(22)15-6-4-7-16(10-15)24-2/h4,6-12H,3,5,13H2,1-2H3
• InChIKey: FAFZHEJQDIHOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164251022
• PubChem CID: 1798722

CALCULATED PROPERTIES

• Acid pKa: 16.542284
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8887713
• LogD (pH = 7.4): 3.8887713
• Log P: 3.8887713
• Molar Refractivity: 97.8607 cm^3
• Polarizability: 37.744064 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds