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

• ChemBase ID: 195166
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1cc(OC)ccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H18O5/c1-3-13-10-20(22)25-19-11-16(7-8-17(13)19)24-12-18(21)14-5-4-6-15(9-14)23-2/h4-11H,3,12H2,1-2H3
• InChIKey: FTRHQFHGGKAONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251076
• PubChem CID: 907091

CALCULATED PROPERTIES

• Acid pKa: 16.542303
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4442027
• LogD (pH = 7.4): 3.4442027
• Log P: 3.4442027
• Molar Refractivity: 93.2597 cm^3
• Polarizability: 35.90457 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds