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

• ChemBase ID: 195131
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16O5/c1-12-8-19(21)24-18-10-15(6-7-16(12)18)23-11-17(20)13-4-3-5-14(9-13)22-2/h3-10H,11H2,1-2H3
• InChIKey: OWPAPZAUGQKLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251041
• PubChem CID: 907081

CALCULATED PROPERTIES

• Acid pKa: 16.542503
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.999634
• LogD (pH = 7.4): 2.999634
• Log P: 2.999634
• Molar Refractivity: 88.6587 cm^3
• Polarizability: 34.065926 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