3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 199298
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-13-21(28-15-7-5-14(25-2)6-8-15)20(23)17-10-9-16(12-19(17)27-13)29-22(24)18-4-3-11-26-18/h3-12H,1-2H3
• InChIKey: ZBKASVNBKCIENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164255208
• PubChem CID: 1754891

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.9925923
• LogD (pH = 7.4): 3.9925923
• Log P: 3.9925923
• Molar Refractivity: 103.9915 cm^3
• Polarizability: 39.30347 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds