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

• ChemBase ID: 197284
• Molecular Formular: C21H14O7
• Molecular Mass: 378.33166
• Monoisotopic Mass: 378.07395279
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O7/c1-24-13-4-2-5-14(10-13)27-19-12-26-18-11-15(7-8-16(18)20(19)22)28-21(23)17-6-3-9-25-17/h2-12H,1H3
• InChIKey: PVGYKPUNEULCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253194
• PubChem CID: 1305147

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7905195
• LogD (pH = 7.4): 3.7905195
• Log P: 3.7905195
• Molar Refractivity: 98.1724 cm^3
• Polarizability: 37.471916 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds