[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate

C17H12BrCl3O2 — CID 10993786

IUPAC[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
SMILESO=C(OC(/C(Br)=C\c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12BrCl3O2/c18-14(11-12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)23-16(22)17(19,20)21/h1-11,15H/b14-11+
InChIKeyHCDJOPCIERJJMO-SDNWHVSQSA-N
MW434.54 g/mol
LogP6.08
Rot. Bonds4

About [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate

[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate (PubChem CID 10993786) has the molecular formula C17H12BrCl3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
PubChem CID10993786
Molecular FormulaC17H12BrCl3O2
Molecular Weight434.54 g/mol
Exact Mass431.91
IUPAC Name[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
SMILESO=C(OC(/C(Br)=C\c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12BrCl3O2/c18-14(11-12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)23-16(22)17(19,20)21/h1-11,15H/b14-11+
InChIKeyHCDJOPCIERJJMO-SDNWHVSQSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.08
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

(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
CID 2325808
2,2-dibromo(113C)ethenylbenzene
CID 131856077
(Z)-2-bromo-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 716253
(Z,3S)-2-bromo-1-phenylhex-1-en-5-yn-3-ol
CID 129385185
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
benzhydryl 2,2,2-triphenylacetate
CID 126186590

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate?
The IUPAC name of [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate (CID 10993786) is [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate is O=C(OC(/C(Br)=C\c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate?
The InChIKey is HCDJOPCIERJJMO-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H12BrCl3O2/c18-14(11-12-7-3-1-4-8-12)15(13-9-5-2-6-10-13)23-16(22)17(19,20)21/h1-11,15H/b14-11+.
What are the key properties of [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate?
[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate has a molecular weight of 434.54 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 10993786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).