ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate

C14H15Cl3O2 — CID 56958103

IUPACethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate
SMILESCCOC(=O)C(Cl)(Cl)C/C(=C/CCl)c1ccccc1
InChIInChI=1S/C14H15Cl3O2/c1-2-19-13(18)14(16,17)10-12(8-9-15)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b12-8-
InChIKeyOLIFTQMKJBGRCC-WQLSENKSSA-N
MW321.63 g/mol
LogP4.44
Rot. Bonds6

About ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate

ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate (PubChem CID 56958103) has the molecular formula C14H15Cl3O2 and a molecular weight of 321.63 g/mol. Its IUPAC name is ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate
PubChem CID56958103
Molecular FormulaC14H15Cl3O2
Molecular Weight321.63 g/mol
Exact Mass320.01
IUPAC Nameethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate
SMILESCCOC(=O)C(Cl)(Cl)C/C(=C/CCl)c1ccccc1
InChIInChI=1S/C14H15Cl3O2/c1-2-19-13(18)14(16,17)10-12(8-9-15)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b12-8-
InChIKeyOLIFTQMKJBGRCC-WQLSENKSSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 54.44
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

ethyl (Z)-2,6-dichloro-4-phenylhex-4-enoate
CID 56956936
chloroethane;ethyl benzoate
CID 91175503
diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate
CID 134859938
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2,2,6-trichlorohex-4-enoate
CID 86181322
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate?
The IUPAC name of ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate (CID 56958103) is ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate?
The canonical SMILES for ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate is CCOC(=O)C(Cl)(Cl)C/C(=C/CCl)c1ccccc1.
What is the InChIKey of ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate?
The InChIKey is OLIFTQMKJBGRCC-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15Cl3O2/c1-2-19-13(18)14(16,17)10-12(8-9-15)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b12-8-.
What are the key properties of ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate?
ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate has a molecular weight of 321.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate is sourced from PubChem (CID 56958103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).