8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191873
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: O=c1oc2c(C)c(ccc2c(c1)c1ccccc1)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O5/c1-13-17(25-21(23)18-8-5-11-24-18)10-9-15-16(12-19(22)26-20(13)15)14-6-3-2-4-7-14/h2-12H,1H3
• InChIKey: VYLUCZKLUIZYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247783
• PubChem CID: 705650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4516616
• LogD (pH = 7.4): 4.4516616
• Log P: 4.4516616
• Molar Refractivity: 104.3363 cm^3
• Polarizability: 36.078568 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds