2-(1-benzofuran-2-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 184073
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1O)O
• InChI: InChI=1S/C19H18O4/c1-2-5-12-9-15(18(22)11-16(12)20)17(21)10-14-8-13-6-3-4-7-19(13)23-14/h3-4,6-9,11,20,22H,2,5,10H2,1H3
• InChIKey: YXTVXWTULRQUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethanone

Database IDs

• PubChem SID: 164239983
• PubChem CID: 3739386

CALCULATED PROPERTIES

• Acid pKa: 8.102423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8887095
• LogD (pH = 7.4): 4.811707
• Log P: 4.889786
• Molar Refractivity: 88.1063 cm^3
• Polarizability: 34.68967 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds