[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate

C12H8ClF3O3 — CID 123755689

IUPAC[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
SMILESCC(=O)C=CC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H8ClF3O3/c1-7(17)2-5-11(18)19-8-3-4-10(13)9(6-8)12(14,15)16/h2-6H,1H3
InChIKeyNUVSBMFMKQMWPL-UHFFFAOYSA-N
MW292.64 g/mol
LogP3.41
Rot. Bonds3

About [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate

[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate (PubChem CID 123755689) has the molecular formula C12H8ClF3O3 and a molecular weight of 292.64 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
PubChem CID123755689
Molecular FormulaC12H8ClF3O3
Molecular Weight292.64 g/mol
Exact Mass292.01
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
SMILESCC(=O)C=CC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H8ClF3O3/c1-7(17)2-5-11(18)19-8-3-4-10(13)9(6-8)12(14,15)16/h2-6H,1H3
InChIKeyNUVSBMFMKQMWPL-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium
CID 147668541
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
CID 140692483
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
1-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)benzene
CID 59627189
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
CID 166364773
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932882

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate (CID 123755689) is [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate is CC(=O)C=CC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate?
The InChIKey is NUVSBMFMKQMWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-7(17)2-5-11(18)19-8-3-4-10(13)9(6-8)12(14,15)16/h2-6H,1H3.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate?
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate has a molecular weight of 292.64 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate is sourced from PubChem (CID 123755689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).