2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

C23H22FN3O4 — CID 27905821

IUPAC2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H22FN3O4/c24-19-8-9-21(27(29)30)22(14-19)31-16-23(28)26-12-10-25(11-13-26)15-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14H,10-13,15-16H2
InChIKeyNHUBCCRNXFXWIZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.61
Rot. Bonds6

About 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 27905821) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID27905821
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H22FN3O4/c24-19-8-9-21(27(29)30)22(14-19)31-16-23(28)26-12-10-25(11-13-26)15-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14H,10-13,15-16H2
InChIKeyNHUBCCRNXFXWIZ-UHFFFAOYSA-N
XLogP3.61
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 27914613
1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
7-fluoro-3-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 39005053
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-phenylacetamide
CID 2690888
3-(2-methoxyphenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 60601108
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (CID 27905821) is 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is O=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is NHUBCCRNXFXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-19-8-9-21(27(29)30)22(14-19)31-16-23(28)26-12-10-25(11-13-26)15-18-6-3-5-17-4-1-2-7-20(17)18/h1-9,14H,10-13,15-16H2.
What are the key properties of 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 423.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27905821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).