1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone

C21H21FO4 — CID 59272432

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C
InChIInChI=1S/C21H21FO4/c1-12(15-4-6-16(22)7-5-15)8-10-26-21-19(24)18(14(3)23)13(2)17-9-11-25-20(17)21/h4-7,9,11-12,24H,8,10H2,1-3H3
InChIKeyCEPLQOZAQPEWAJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.36
Rot. Bonds6

About 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone

1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone (PubChem CID 59272432) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
PubChem CID59272432
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C
InChIInChI=1S/C21H21FO4/c1-12(15-4-6-16(22)7-5-15)8-10-26-21-19(24)18(14(3)23)13(2)17-9-11-25-20(17)21/h4-7,9,11-12,24H,8,10H2,1-3H3
InChIKeyCEPLQOZAQPEWAJ-UHFFFAOYSA-N
XLogP5.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone
CID 58335316
1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
CID 59583510
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
CID 24992606
N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
CID 87349387
1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
CID 58335347
1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
CID 44545926
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11467223
1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 59272425
1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
CID 67069979
1-[7-[(4-bromophenyl)methoxy]-6-hydroxy-4-methoxy-1-benzofuran-5-yl]ethanone
CID 11618060
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-3-hydroxyphenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 10289942
1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
CID 89190863

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone (CID 59272432) is 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone is CC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone?
The InChIKey is CEPLQOZAQPEWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-12(15-4-6-16(22)7-5-15)8-10-26-21-19(24)18(14(3)23)13(2)17-9-11-25-20(17)21/h4-7,9,11-12,24H,8,10H2,1-3H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 59272432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).