9-ethyl-3-(3-methoxyphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 194580
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1cc(OC)ccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1cccc(c1)OC
• InChI: InChI=1S/C21H18O4/c1-4-13-10-18(22)25-17-8-12(2)19-16(11-24-21(19)20(13)17)14-6-5-7-15(9-14)23-3/h5-11H,4H2,1-3H3
• InChIKey: NHHVRHIRXOMYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-3-(3-methoxyphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-ethyl-3-(3-methoxyphenyl)-4-methylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164250490
• PubChem CID: 707865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6894217
• LogD (pH = 7.4): 4.6894217
• Log P: 4.6894217
• Molar Refractivity: 95.9133 cm^3
• Polarizability: 39.03414 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