3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-4H-chromen-4-one

• ChemBase ID: 184494
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CC)OC
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H16O4/c1-3-12-8-14-18(10-17(12)22-2)23-11-15(20(14)21)19-9-13-6-4-5-7-16(13)24-19/h4-11H,3H2,1-2H3
• InChIKey: RDNTZLNKGIDVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-6-ethyl-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164240404
• PubChem CID: 854594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2170115
• LogD (pH = 7.4): 4.2170115
• Log P: 4.2170115
• Molar Refractivity: 90.5642 cm^3
• Polarizability: 35.778038 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds