6-ethyl-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195041
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c(oc(=O)c1CC)cc1c(c(co1)c1cc(OC)ccc1)c2)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1cccc(c1)OC
• InChI: InChI=1S/C21H18O4/c1-4-15-12(2)16-9-17-18(13-6-5-7-14(8-13)23-3)11-24-19(17)10-20(16)25-21(15)22/h5-11H,4H2,1-3H3
• InChIKey: YSDJXUOVGGLQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-ethyl-3-(3-methoxyphenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164250951
• PubChem CID: 907050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.571551
• LogD (pH = 7.4): 4.571551
• Log P: 4.571551
• Molar Refractivity: 95.2292 cm^3
• Polarizability: 39.112396 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds