2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide

C17H17FN2O4 — CID 3381118

IUPAC2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17FN2O4/c1-10-6-11(2)8-14(7-10)24-12(3)17(21)19-13-4-5-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21)
InChIKeyMTIQLEZILOSBHL-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.76
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide

2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 3381118) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID3381118
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17FN2O4/c1-10-6-11(2)8-14(7-10)24-12(3)17(21)19-13-4-5-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21)
InChIKeyMTIQLEZILOSBHL-UHFFFAOYSA-N
XLogP3.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 53266244
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
(2R)-2-(4-cyanophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7831539
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384234
(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
2-(2-chloro-4-fluorophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 78760052
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide (CID 3381118) is 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide is Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is MTIQLEZILOSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-10-6-11(2)8-14(7-10)24-12(3)17(21)19-13-4-5-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide?
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 332.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 3381118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).