[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate

C18H17Cl2NO4 — CID 9139775

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESC[C@H](OC(=O)CCOc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO4/c1-12(18(23)21-16-8-7-13(19)11-15(16)20)25-17(22)9-10-24-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyVANJCEJBCUGTFG-LBPRGKRZSA-N
MW382.24 g/mol
LogP4.33
Rot. Bonds7

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate (PubChem CID 9139775) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
PubChem CID9139775
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESC[C@H](OC(=O)CCOc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO4/c1-12(18(23)21-16-8-7-13(19)11-15(16)20)25-17(22)9-10-24-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyVANJCEJBCUGTFG-LBPRGKRZSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9139949
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate
CID 46626804
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate (CID 9139775) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate is C[C@H](OC(=O)CCOc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate?
The InChIKey is VANJCEJBCUGTFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-12(18(23)21-16-8-7-13(19)11-15(16)20)25-17(22)9-10-24-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate has a molecular weight of 382.24 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate is sourced from PubChem (CID 9139775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).