ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate

C15H15Cl4NO5 — CID 3111052

IUPACethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H15Cl4NO5/c1-2-24-14(22)9(20-13(21)11(16)17)10(25-15(23)12(18)19)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3,(H,20,21)
InChIKeyGPGUHASJQNXDSM-UHFFFAOYSA-N
MW431.10 g/mol
LogP2.93
Rot. Bonds8

About ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate

ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate (PubChem CID 3111052) has the molecular formula C15H15Cl4NO5 and a molecular weight of 431.10 g/mol. Its IUPAC name is ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
PubChem CID3111052
Molecular FormulaC15H15Cl4NO5
Molecular Weight431.10 g/mol
Exact Mass428.97
IUPAC Nameethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H15Cl4NO5/c1-2-24-14(22)9(20-13(21)11(16)17)10(25-15(23)12(18)19)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3,(H,20,21)
InChIKeyGPGUHASJQNXDSM-UHFFFAOYSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.10
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-ethoxy-3-[2-(9H-fluoren-9-yl)acetyl]oxy-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 171983390
[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
CID 3111053
ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
CID 3115798
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-[[(2S)-2-chloro-2-(4-chlorophenyl)acetyl]amino]-2-phenylacetate
CID 101040228
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
benzhydryl 2,2-dichloroacetate
CID 102144827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate (CID 3111052) is ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate is CCOC(=O)C(NC(=O)C(Cl)Cl)C(OC(=O)C(Cl)Cl)c1ccccc1.
What is the InChIKey of ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate?
The InChIKey is GPGUHASJQNXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl4NO5/c1-2-24-14(22)9(20-13(21)11(16)17)10(25-15(23)12(18)19)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate?
ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate has a molecular weight of 431.10 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate is sourced from PubChem (CID 3111052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).