[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

C19H19FN2O6 — CID 7211789

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O6/c1-3-10-27-15-7-4-13(5-8-15)19(24)28-12(2)18(23)21-14-6-9-16(20)17(11-14)22(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyRZAOKWNNEGVLCA-LBPRGKRZSA-N
MW390.37 g/mol
LogP3.71
Rot. Bonds8

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 7211789) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID7211789
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O6/c1-3-10-27-15-7-4-13(5-8-15)19(24)28-12(2)18(23)21-14-6-9-16(20)17(11-14)22(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyRZAOKWNNEGVLCA-LBPRGKRZSA-N
XLogP3.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 42974054
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (CID 7211789) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is RZAOKWNNEGVLCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-3-10-27-15-7-4-13(5-8-15)19(24)28-12(2)18(23)21-14-6-9-16(20)17(11-14)22(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 390.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 7211789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).