[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

C22H24FN3O7 — CID 42974054

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H24FN3O7/c1-3-4-11-32-17-8-5-15(6-9-17)22(29)24-13-20(27)33-14(2)21(28)25-16-7-10-18(23)19(12-16)26(30)31/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNGFHGQNRKVOTOS-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.21
Rot. Bonds11

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 42974054) has the molecular formula C22H24FN3O7 and a molecular weight of 461.45 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID42974054
Molecular FormulaC22H24FN3O7
Molecular Weight461.45 g/mol
Exact Mass461.16
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H24FN3O7/c1-3-4-11-32-17-8-5-15(6-9-17)22(29)24-13-20(27)33-14(2)21(28)25-16-7-10-18(23)19(12-16)26(30)31/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNGFHGQNRKVOTOS-UHFFFAOYSA-N
XLogP3.21
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884563
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (CID 42974054) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is NGFHGQNRKVOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O7/c1-3-4-11-32-17-8-5-15(6-9-17)22(29)24-13-20(27)33-14(2)21(28)25-16-7-10-18(23)19(12-16)26(30)31/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 461.45 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 42974054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).