6-ethyl-2,5-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195213
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CC)C)c2)C)c1ccccc1
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C21H18O3/c1-4-15-12(2)16-10-17-19(11-18(16)24-21(15)22)23-13(3)20(17)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
• InChIKey: XBWZIPRDTJDCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2,5-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-ethyl-2,5-dimethyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251123
• PubChem CID: 907113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9287834
• LogD (pH = 7.4): 4.9287834
• Log P: 4.9287834
• Molar Refractivity: 93.9157 cm^3
• Polarizability: 38.399014 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds