4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one

C22H25FN2O3 — CID 120737240

IUPAC4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)c1cccc(OCCCC(=O)N2CCNCC2c2cccc(F)c2)c1
InChIInChI=1S/C22H25FN2O3/c1-16(26)17-5-3-8-20(14-17)28-12-4-9-22(27)25-11-10-24-15-21(25)18-6-2-7-19(23)13-18/h2-3,5-8,13-14,21,24H,4,9-12,15H2,1H3
InChIKeyGORFCWLCGWFUGO-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.36
Rot. Bonds7

About 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one

4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 120737240) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one
PubChem CID120737240
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)c1cccc(OCCCC(=O)N2CCNCC2c2cccc(F)c2)c1
InChIInChI=1S/C22H25FN2O3/c1-16(26)17-5-3-8-20(14-17)28-12-4-9-22(27)25-11-10-24-15-21(25)18-6-2-7-19(23)13-18/h2-3,5-8,13-14,21,24H,4,9-12,15H2,1H3
InChIKeyGORFCWLCGWFUGO-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120736748
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
1-[2-(3-fluorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione
CID 120737260
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 120737378
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 120737651
5-[2-(3-fluorophenyl)piperazin-1-yl]-5-oxo-N-propan-2-ylpentanamide
CID 120737953
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 120735703
2-(4-ethoxyphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737774
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 120736388
5-[2-(3-fluorophenyl)piperazin-1-yl]-5-oxo-N,N-dipropylpentanamide
CID 120736864

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one (CID 120737240) is 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one is CC(=O)c1cccc(OCCCC(=O)N2CCNCC2c2cccc(F)c2)c1.
What is the InChIKey of 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is GORFCWLCGWFUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-16(26)17-5-3-8-20(14-17)28-12-4-9-22(27)25-11-10-24-15-21(25)18-6-2-7-19(23)13-18/h2-3,5-8,13-14,21,24H,4,9-12,15H2,1H3.
What are the key properties of 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one?
4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 384.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 120737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).