[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

C20H19FN2O7 — CID 9326554

IUPAC[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19FN2O7/c1-3-18(24)13-4-7-15(8-5-13)29-11-19(25)30-12(2)20(26)22-14-6-9-16(21)17(10-14)23(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeyWGUDUTOJXQGFLN-GFCCVEGCSA-N
MW418.38 g/mol
LogP3.28
Rot. Bonds9

About [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 9326554) has the molecular formula C20H19FN2O7 and a molecular weight of 418.38 g/mol. Its IUPAC name is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID9326554
Molecular FormulaC20H19FN2O7
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19FN2O7/c1-3-18(24)13-4-7-15(8-5-13)29-11-19(25)30-12(2)20(26)22-14-6-9-16(21)17(10-14)23(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeyWGUDUTOJXQGFLN-GFCCVEGCSA-N
XLogP3.28
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 42974054
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
(2R)-2-(4-cyanophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7831539

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 9326554) is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is WGUDUTOJXQGFLN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19FN2O7/c1-3-18(24)13-4-7-15(8-5-13)29-11-19(25)30-12(2)20(26)22-14-6-9-16(21)17(10-14)23(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 418.38 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 9326554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).