4-(3,5-dimethyl-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one

• ChemBase ID: 200067
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)CC)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H18O3/c1-4-14-6-8-19-16(10-14)17(11-20(22)23-19)21-13(3)15-9-12(2)5-7-18(15)24-21/h5-11H,4H2,1-3H3
• InChIKey: FUACYXNVQSPHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-6-ethylchromen-2-one

Database IDs

• PubChem SID: 164255977
• PubChem CID: 908368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2805157
• LogD (pH = 7.4): 5.2805157
• Log P: 5.2805157
• Molar Refractivity: 103.5445 cm^3
• Polarizability: 36.82 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds