2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 181341
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CC)OC)O
• Canonical SMILES: CCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1OC)O
• InChI: InChI=1S/C19H18O4/c1-3-12-9-15(17(21)11-19(12)22-2)16(20)10-14-8-13-6-4-5-7-18(13)23-14/h4-9,11,21H,3,10H2,1-2H3
• InChIKey: NDOFDSGSGXYOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164237251
• PubChem CID: 728388

CALCULATED PROPERTIES

• Acid pKa: 10.226773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.591103
• LogD (pH = 7.4): 4.590468
• Log P: 4.591111
• Molar Refractivity: 87.9876 cm^3
• Polarizability: 34.76263 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds