[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C18H13Cl3FNO4 — CID 35564457

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3FNO4/c19-12-7-14(21)15(8-13(12)20)23-17(25)9-27-18(26)6-5-16(24)10-1-3-11(22)4-2-10/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyDMEQHCIAPQPXLI-UHFFFAOYSA-N
MW432.66 g/mol
LogP4.93
Rot. Bonds7

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 35564457) has the molecular formula C18H13Cl3FNO4 and a molecular weight of 432.66 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID35564457
Molecular FormulaC18H13Cl3FNO4
Molecular Weight432.66 g/mol
Exact Mass430.99
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3FNO4/c19-12-7-14(21)15(8-13(12)20)23-17(25)9-27-18(26)6-5-16(24)10-1-3-11(22)4-2-10/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyDMEQHCIAPQPXLI-UHFFFAOYSA-N
XLogP4.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435620
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432360
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 35564457) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is DMEQHCIAPQPXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3FNO4/c19-12-7-14(21)15(8-13(12)20)23-17(25)9-27-18(26)6-5-16(24)10-1-3-11(22)4-2-10/h1-4,7-8H,5-6,9H2,(H,23,25).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 432.66 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 35564457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).