[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate

C24H18Cl2FNO4 — CID 2179335

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H18Cl2FNO4/c25-18-7-4-8-19(23(18)26)28-20(13-21(29)15-5-2-1-3-6-15)24(31)32-14-22(30)16-9-11-17(27)12-10-16/h1-12,20,28H,13-14H2/t20-/m0/s1
InChIKeyUBGXYBRDSMOTEG-FQEVSTJZSA-N
MW474.32 g/mol
LogP5.61
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2179335) has the molecular formula C24H18Cl2FNO4 and a molecular weight of 474.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2179335
Molecular FormulaC24H18Cl2FNO4
Molecular Weight474.32 g/mol
Exact Mass473.06
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H18Cl2FNO4/c25-18-7-4-8-19(23(18)26)28-20(13-21(29)15-5-2-1-3-6-15)24(31)32-14-22(30)16-9-11-17(27)12-10-16/h1-12,20,28H,13-14H2/t20-/m0/s1
InChIKeyUBGXYBRDSMOTEG-FQEVSTJZSA-N
XLogP5.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-Dichloroanilino)-4-oxo-4-phenylbutanoic acid
CID 2931685
2-Oxo-2-(2-thienyl)ethyl 2-[(2,3-dichlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931149
[1-(2,3-Dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 3539905
[1-[2-Chloro-5-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl] 2-benzamidoacetate
CID 44460018
2-(4-Fluorophenyl)-2-oxoethyl 2-[(2,5-dichlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930876
[2-(4-Methylphenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 2931835
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,5-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 1878093
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-(2,5-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 1878094
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 2179336
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 2179402
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 2179403
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 2338918

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate (CID 2179335) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate is O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is UBGXYBRDSMOTEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18Cl2FNO4/c25-18-7-4-8-19(23(18)26)28-20(13-21(29)15-5-2-1-3-6-15)24(31)32-14-22(30)16-9-11-17(27)12-10-16/h1-12,20,28H,13-14H2/t20-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 474.32 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).