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

C14H15Cl3O3 — CID 101000329

IUPAC[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
SMILESCC(=O)OC(OC(C)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3O3/c1-10(8-9-12-6-4-3-5-7-12)19-13(14(15,16)17)20-11(2)18/h3-10,13H,1-2H3/b9-8+
InChIKeyOGZAQLUZOCYMTR-CMDGGOBGSA-N
MW337.63 g/mol
LogP4.36
Rot. Bonds5

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

[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate (PubChem CID 101000329) has the molecular formula C14H15Cl3O3 and a molecular weight of 337.63 g/mol. Its IUPAC name is [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate.

Molecular Properties

Compound Name[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
PubChem CID101000329
Molecular FormulaC14H15Cl3O3
Molecular Weight337.63 g/mol
Exact Mass336.01
IUPAC Name[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
SMILESCC(=O)OC(OC(C)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3O3/c1-10(8-9-12-6-4-3-5-7-12)19-13(14(15,16)17)20-11(2)18/h3-10,13H,1-2H3/b9-8+
InChIKeyOGZAQLUZOCYMTR-CMDGGOBGSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
[(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
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate?
The IUPAC name of [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate (CID 101000329) is [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate.
What is the SMILES notation for [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate?
The canonical SMILES for [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate is CC(=O)OC(OC(C)/C=C/c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate?
The InChIKey is OGZAQLUZOCYMTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H15Cl3O3/c1-10(8-9-12-6-4-3-5-7-12)19-13(14(15,16)17)20-11(2)18/h3-10,13H,1-2H3/b9-8+.
What are the key properties of [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate?
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate has a molecular weight of 337.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate is sourced from PubChem (CID 101000329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).