5,7-diethoxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 180889
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC)OCC)c1ccccc1
• Canonical SMILES: CCOc1cc(OCC)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C19H18O4/c1-3-21-14-10-16(22-4-2)19-15(13-8-6-5-7-9-13)12-18(20)23-17(19)11-14/h5-12H,3-4H2,1-2H3
• InChIKey: LYRWQMWCLVQQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethoxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-diethoxy-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164236799
• PubChem CID: 680157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6148317
• LogD (pH = 7.4): 3.6148317
• Log P: 3.6148317
• Molar Refractivity: 97.5249 cm^3
• Polarizability: 33.999702 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds