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

C21H23FN2O7 — CID 42974360

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C21H23FN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-15-7-8-16(22)17(12-15)24(27)28/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyXCLPAXZDTIANKL-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.11
Rot. Bonds10

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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 42974360) has the molecular formula C21H23FN2O7 and a molecular weight of 434.42 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID42974360
Molecular FormulaC21H23FN2O7
Molecular Weight434.42 g/mol
Exact Mass434.15
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C21H23FN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-15-7-8-16(22)17(12-15)24(27)28/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyXCLPAXZDTIANKL-UHFFFAOYSA-N
XLogP4.11
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.11
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'}

Analyze [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 42974360) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is XCLPAXZDTIANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-15-7-8-16(22)17(12-15)24(27)28/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 434.42 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 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] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 42974360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).