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

• ChemBase ID: 187381
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)OC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H20O5/c1-3-4-15-11-21(23)26-20-12-17(9-10-18(15)20)25-13-19(22)14-5-7-16(24-2)8-6-14/h5-12H,3-4,13H2,1-2H3
• InChIKey: XOOMCGMXZOPHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243291
• PubChem CID: 987888

CALCULATED PROPERTIES

• Acid pKa: 16.86762
• 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: 37.743484 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