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

• ChemBase ID: 194108
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)occ2c1cc(OC)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(coc1c2C)c1cccc(c1)OC
• InChI: InChI=1S/C21H18O4/c1-4-13-9-19(22)25-21-12(2)20-17(10-16(13)21)18(11-24-20)14-6-5-7-15(8-14)23-3/h5-11H,4H2,1-3H3
• InChIKey: OTXATDNADGAWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(3-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-ethyl-3-(3-methoxyphenyl)-9-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164250018
• PubChem CID: 707796

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: 39.032837 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