2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 200896
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)c1ccccc1
• Canonical SMILES: Cc1oc2cc(ccc2c(=O)c1c1ccccc1)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O5/c1-13-19(14-6-3-2-4-7-14)20(22)16-10-9-15(12-18(16)25-13)26-21(23)17-8-5-11-24-17/h2-12H,1H3
• InChIKey: CQSGCTDOZSHCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenylchromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164256806
• PubChem CID: 908661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.261323
• LogD (pH = 7.4): 4.261323
• Log P: 4.261323
• Molar Refractivity: 95.7531 cm^3
• Polarizability: 36.137283 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