[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate

C18H15FN2O6 — CID 2291760

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O6/c19-13-6-4-12(5-7-13)16(22)11-27-18(24)9-8-17(23)20-14-2-1-3-15(10-14)21(25)26/h1-7,10H,8-9,11H2,(H,20,23)
InChIKeyDIEKHGHAVYJGCT-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.88
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 2291760) has the molecular formula C18H15FN2O6 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
PubChem CID2291760
Molecular FormulaC18H15FN2O6
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O6/c19-13-6-4-12(5-7-13)16(22)11-27-18(24)9-8-17(23)20-14-2-1-3-15(10-14)21(25)26/h1-7,10H,8-9,11H2,(H,20,23)
InChIKeyDIEKHGHAVYJGCT-UHFFFAOYSA-N
XLogP2.88
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.88
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

4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 9200314
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate (CID 2291760) is [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is DIEKHGHAVYJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O6/c19-13-6-4-12(5-7-13)16(22)11-27-18(24)9-8-17(23)20-14-2-1-3-15(10-14)21(25)26/h1-7,10H,8-9,11H2,(H,20,23).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 374.32 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2291760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).