(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate

C17H15Cl3O2 — CID 174577634

IUPAC(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
SMILESCC(C(=O)OC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H15Cl3O2/c1-12(13-8-4-2-5-9-13)16(21)22-15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3
InChIKeyGSWYOZVDIJMXTH-UHFFFAOYSA-N
MW357.66 g/mol
LogP5.44
Rot. Bonds4

About (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate

(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate (PubChem CID 174577634) has the molecular formula C17H15Cl3O2 and a molecular weight of 357.66 g/mol. Its IUPAC name is (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate.

Molecular Properties

Compound Name(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
PubChem CID174577634
Molecular FormulaC17H15Cl3O2
Molecular Weight357.66 g/mol
Exact Mass356.01
IUPAC Name(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
SMILESCC(C(=O)OC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H15Cl3O2/c1-12(13-8-4-2-5-9-13)16(21)22-15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3
InChIKeyGSWYOZVDIJMXTH-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.66
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropyl 2-phenylpropanoate
CID 174489936
(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate
CID 174826449
ethyl (2S)-2-phenylpropanoate
CID 7204861
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
[(1S)-1-(2,3,4,5,6-pentafluorophenyl)ethyl] (2S)-2-phenylpropanoate
CID 54475708
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
ethenyl 2-phenylpropanoate
CID 11116578
propyl (2R)-2-phenylpropanoate
CID 14926551
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
2-phenylpropanoic acid;hydrate
CID 139796091

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate?
The IUPAC name of (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate (CID 174577634) is (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate.
What is the SMILES notation for (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate?
The canonical SMILES for (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate is CC(C(=O)OC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate?
The InChIKey is GSWYOZVDIJMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O2/c1-12(13-8-4-2-5-9-13)16(21)22-15(17(18,19)20)14-10-6-3-7-11-14/h2-12,15H,1H3.
What are the key properties of (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate?
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate has a molecular weight of 357.66 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate is sourced from PubChem (CID 174577634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).