1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

C19H17FN2O7 — CID 46624471

IUPAC1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O7/c1-3-28-18(24)12-7-13(9-16(8-12)22(26)27)19(25)29-11(2)17(23)21-15-6-4-5-14(20)10-15/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyKCGODRSKRIHBOI-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.09
Rot. Bonds7

About 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 46624471) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID46624471
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Name1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O7/c1-3-28-18(24)12-7-13(9-16(8-12)22(26)27)19(25)29-11(2)17(23)21-15-6-4-5-14(20)10-15/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyKCGODRSKRIHBOI-UHFFFAOYSA-N
XLogP3.09
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.09
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

diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740613
3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 55421314
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (CID 46624471) is 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is KCGODRSKRIHBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-3-28-18(24)12-7-13(9-16(8-12)22(26)27)19(25)29-11(2)17(23)21-15-6-4-5-14(20)10-15/h4-11H,3H2,1-2H3,(H,21,23).
What are the key properties of 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 404.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 46624471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).