1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone

C22H24FNO3 — CID 55397362

IUPAC1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C22H24FNO3/c23-19-10-6-17(7-11-19)22(26)18-8-12-20(13-9-18)27-16-21(25)24-14-4-2-1-3-5-15-24/h6-13H,1-5,14-16H2
InChIKeyQMQJZTYHDATHEW-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.23
Rot. Bonds5

About 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone

1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone (PubChem CID 55397362) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
PubChem CID55397362
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C22H24FNO3/c23-19-10-6-17(7-11-19)22(26)18-8-12-20(13-9-18)27-16-21(25)24-14-4-2-1-3-5-15-24/h6-13H,1-5,14-16H2
InChIKeyQMQJZTYHDATHEW-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150393
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119415956
2-[4-(4-fluorobenzoyl)phenoxy]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 30036278
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone (CID 55397362) is 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone is O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCCCCCC2)cc1.
What is the InChIKey of 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone?
The InChIKey is QMQJZTYHDATHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c23-19-10-6-17(7-11-19)22(26)18-8-12-20(13-9-18)27-16-21(25)24-14-4-2-1-3-5-15-24/h6-13H,1-5,14-16H2.
What are the key properties of 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone?
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone has a molecular weight of 369.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone is sourced from PubChem (CID 55397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).