4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191711
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O6/c1-13-18(27-22(24)19-4-3-11-26-19)10-9-16-17(12-20(23)28-21(13)16)14-5-7-15(25-2)8-6-14/h3-12H,1-2H3
• InChIKey: RBKPXFCYZYWLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247621
• PubChem CID: 1315629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.29399
• LogD (pH = 7.4): 4.29399
• Log P: 4.29399
• Molar Refractivity: 110.7995 cm^3
• Polarizability: 38.6095 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds