[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate

C22H17FN2O5 — CID 46794981

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17FN2O5/c1-14-7-8-16(13-19(14)25(28)29)22(27)30-20(15-5-3-2-4-6-15)21(26)24-18-11-9-17(23)10-12-18/h2-13,20H,1H3,(H,24,26)
InChIKeyPAABZQQPMKNCEB-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.58
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate (PubChem CID 46794981) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
PubChem CID46794981
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17FN2O5/c1-14-7-8-16(13-19(14)25(28)29)22(27)30-20(15-5-3-2-4-6-15)21(26)24-18-11-9-17(23)10-12-18/h2-13,20H,1H3,(H,24,26)
InChIKeyPAABZQQPMKNCEB-UHFFFAOYSA-N
XLogP4.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
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

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate (CID 46794981) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is PAABZQQPMKNCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5/c1-14-7-8-16(13-19(14)25(28)29)22(27)30-20(15-5-3-2-4-6-15)21(26)24-18-11-9-17(23)10-12-18/h2-13,20H,1H3,(H,24,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 408.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 46794981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).