2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

C21H23F3N2O5 — CID 4733307

IUPAC2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCOc1cccc(OCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O5/c1-2-3-4-5-11-30-16-7-6-8-17(13-16)31-14-20(27)25-15-9-10-19(26(28)29)18(12-15)21(22,23)24/h6-10,12-13H,2-5,11,14H2,1H3,(H,25,27)
InChIKeyLMLHDVARTJPFIW-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.59
Rot. Bonds11

About 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4733307) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID4733307
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCOc1cccc(OCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O5/c1-2-3-4-5-11-30-16-7-6-8-17(13-16)31-14-20(27)25-15-9-10-19(26(28)29)18(12-15)21(22,23)24/h6-10,12-13H,2-5,11,14H2,1H3,(H,25,27)
InChIKeyLMLHDVARTJPFIW-UHFFFAOYSA-N
XLogP5.59
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
N-(4-acetylphenyl)-2-(3-heptoxyphenoxy)acetamide
CID 4733397
N-(3-chloro-4-methylphenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733300
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
2-(3-ethylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 43912190
2-(3-propoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4733098
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868
N-(3-hexoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 17094764
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
N-(3-heptoxyphenyl)-2-(2-methylphenoxy)acetamide
CID 17138095

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide (CID 4733307) is 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide is CCCCCCOc1cccc(OCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LMLHDVARTJPFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-2-3-4-5-11-30-16-7-6-8-17(13-16)31-14-20(27)25-15-9-10-19(26(28)29)18(12-15)21(22,23)24/h6-10,12-13H,2-5,11,14H2,1H3,(H,25,27).
What are the key properties of 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 440.42 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4733307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).