[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate

C12H11Cl3O2 — CID 11808513

IUPAC[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-9(16)17-11(12(13,14)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-/m0/s1
InChIKeyRWNGQZVBHVTLCT-AEZGRPFRSA-N
MW293.58 g/mol
LogP4.00
Rot. Bonds3

About [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate

[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate (PubChem CID 11808513) has the molecular formula C12H11Cl3O2 and a molecular weight of 293.58 g/mol. Its IUPAC name is [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
PubChem CID11808513
Molecular FormulaC12H11Cl3O2
Molecular Weight293.58 g/mol
Exact Mass291.98
IUPAC Name[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-9(16)17-11(12(13,14)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-/m0/s1
InChIKeyRWNGQZVBHVTLCT-AEZGRPFRSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 54.00
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

[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
CID 167189015
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate (CID 11808513) is [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@@H](/C=C/c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is RWNGQZVBHVTLCT-AEZGRPFRSA-N. The full InChI is InChI=1S/C12H11Cl3O2/c1-9(16)17-11(12(13,14)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-/m0/s1.
What are the key properties of [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate?
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 293.58 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 11808513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).