(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

C17H15FN2O5 — CID 8559100

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-10-3-5-13(8-14(10)18)19-17(22)11(2)25-16-6-4-12(9-21)7-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyWNBPAARNHNKZHR-NSHDSACASA-N
MW346.31 g/mol
LogP3.26
Rot. Bonds6

About (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (PubChem CID 8559100) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
PubChem CID8559100
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-10-3-5-13(8-14(10)18)19-17(22)11(2)25-16-6-4-12(9-21)7-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyWNBPAARNHNKZHR-NSHDSACASA-N
XLogP3.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8558864
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559143
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (CID 8559100) is (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The InChIKey is WNBPAARNHNKZHR-NSHDSACASA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-10-3-5-13(8-14(10)18)19-17(22)11(2)25-16-6-4-12(9-21)7-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide has a molecular weight of 346.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8559100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).