[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C18H17Cl2NO3 — CID 2336461

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2NO3/c1-2-14(12-6-4-3-5-7-12)18(23)24-11-17(22)21-16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXVELBUVLDUSLFI-AWEZNQCLSA-N
MW366.24 g/mol
LogP4.67
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 2336461) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID2336461
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2NO3/c1-2-14(12-6-4-3-5-7-12)18(23)24-11-17(22)21-16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXVELBUVLDUSLFI-AWEZNQCLSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811497
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55928290
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7729248
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 2336461) is [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is XVELBUVLDUSLFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-2-14(12-6-4-3-5-7-12)18(23)24-11-17(22)21-16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 366.24 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 2336461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).