trichloromethyl 4-phenylbut-3-enoate

C11H9Cl3O2 — CID 142695705

IUPACtrichloromethyl 4-phenylbut-3-enoate
SMILESO=C(CC=Cc1ccccc1)OC(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-11(13,14)16-10(15)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyHPDYAWRRWVORPH-UHFFFAOYSA-N
MW279.55 g/mol
LogP3.96
Rot. Bonds3

About trichloromethyl 4-phenylbut-3-enoate

trichloromethyl 4-phenylbut-3-enoate (PubChem CID 142695705) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is trichloromethyl 4-phenylbut-3-enoate.

Molecular Properties

Compound Nametrichloromethyl 4-phenylbut-3-enoate
PubChem CID142695705
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Nametrichloromethyl 4-phenylbut-3-enoate
SMILESO=C(CC=Cc1ccccc1)OC(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-11(13,14)16-10(15)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKeyHPDYAWRRWVORPH-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 53.96
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

methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
butyl 4-phenylbut-3-enoate
CID 575894
zinc bis(4-phenylbut-3-enoate)
CID 66673127
2-(dimethylamino)ethyl (E)-4-phenylbut-3-enoate
CID 102115295
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
3-(trichloromethylsulfinyl)prop-1-enylbenzene
CID 71350440
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115
4-phenylbut-3-enehydrazide
CID 173237990
4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
1,11-diphenylundeca-1,3,8,10-tetraen-6-one
CID 76545225
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504

Frequently Asked Questions

What is the IUPAC name of trichloromethyl 4-phenylbut-3-enoate?
The IUPAC name of trichloromethyl 4-phenylbut-3-enoate (CID 142695705) is trichloromethyl 4-phenylbut-3-enoate.
What is the SMILES notation for trichloromethyl 4-phenylbut-3-enoate?
The canonical SMILES for trichloromethyl 4-phenylbut-3-enoate is O=C(CC=Cc1ccccc1)OC(Cl)(Cl)Cl.
What is the InChIKey of trichloromethyl 4-phenylbut-3-enoate?
The InChIKey is HPDYAWRRWVORPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-11(13,14)16-10(15)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2.
What are the key properties of trichloromethyl 4-phenylbut-3-enoate?
trichloromethyl 4-phenylbut-3-enoate has a molecular weight of 279.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl 4-phenylbut-3-enoate is sourced from PubChem (CID 142695705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).