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

• ChemBase ID: 184057
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1C)cc(c(c2)CC)OC
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H18O4/c1-4-13-9-15-18(11-17(13)23-3)24-12(2)20(21(15)22)19-10-14-7-5-6-8-16(14)25-19/h5-11H,4H2,1-3H3
• InChIKey: PZDHKAGOSNLWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239967
• PubChem CID: 928559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4190845
• LogD (pH = 7.4): 4.4190845
• Log P: 4.4190845
• Molar Refractivity: 96.3833 cm^3
• Polarizability: 37.621983 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