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

• ChemBase ID: 188980
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)16(19)11-22-15-8-4-13-5-9-18(20)23-17(13)10-15/h2-10H,11H2,1H3
• InChIKey: DFBQSZNJTOCNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244890
• PubChem CID: 880873

CALCULATED PROPERTIES

• Acid pKa: 16.868517
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7002394
• LogD (pH = 7.4): 2.7002394
• Log P: 2.7002394
• Molar Refractivity: 84.3767 cm^3
• Polarizability: 32.228188 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds