[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone

C22H22FNO3 — CID 175328414

IUPAC[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone
SMILESCCc1c(-c2ccc(F)cc2)oc2cc(C(=O)N3CCCCC3)c(O)cc12
InChIInChI=1S/C22H22FNO3/c1-2-16-17-12-19(25)18(22(26)24-10-4-3-5-11-24)13-20(17)27-21(16)14-6-8-15(23)9-7-14/h6-9,12-13,25H,2-5,10-11H2,1H3
InChIKeyCQTCHDVIJKPLIL-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.13
Rot. Bonds3

About [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone

[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone (PubChem CID 175328414) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone
PubChem CID175328414
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone
SMILESCCc1c(-c2ccc(F)cc2)oc2cc(C(=O)N3CCCCC3)c(O)cc12
InChIInChI=1S/C22H22FNO3/c1-2-16-17-12-19(25)18(22(26)24-10-4-3-5-11-24)13-20(17)27-21(16)14-6-8-15(23)9-7-14/h6-9,12-13,25H,2-5,10-11H2,1H3
InChIKeyCQTCHDVIJKPLIL-UHFFFAOYSA-N
XLogP5.13
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514
[1-ethyl-4-(4-fluorophenyl)pyrrol-2-yl]-piperidin-1-ylmethanone
CID 53147821
6-acetyl-5-ethyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773369
2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644531
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
acetylene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;(1-methylindol-3-yl)-piperidin-1-ylmethanone
CID 144763827
[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 110244642
[2-(4-fluorophenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 134955966
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
(6-fluoro-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206150
(5-fluoro-2-hydroxyphenyl)-(1,3-oxazinan-3-yl)methanone
CID 126772952

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone (CID 175328414) is [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone is CCc1c(-c2ccc(F)cc2)oc2cc(C(=O)N3CCCCC3)c(O)cc12.
What is the InChIKey of [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The InChIKey is CQTCHDVIJKPLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-2-16-17-12-19(25)18(22(26)24-10-4-3-5-11-24)13-20(17)27-21(16)14-6-8-15(23)9-7-14/h6-9,12-13,25H,2-5,10-11H2,1H3.
What are the key properties of [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone has a molecular weight of 367.42 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 175328414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).