4-(7-ethoxy-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one

• ChemBase ID: 201629
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)CC)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(CC)cc2
• InChI: InChI=1S/C21H18O4/c1-3-13-8-9-17-15(10-13)16(12-20(22)24-17)19-11-14-6-5-7-18(23-4-2)21(14)25-19/h5-12H,3-4H2,1-2H3
• InChIKey: BFCRXKDYCPCQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-ethylchromen-2-one

Database IDs

• PubChem SID: 164257539
• PubChem CID: 908910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4528093
• LogD (pH = 7.4): 4.4528093
• Log P: 4.4528093
• Molar Refractivity: 104.6739 cm^3
• Polarizability: 37.6382 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds