(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid

C12H8ClF3O3 — CID 67745251

IUPAC(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H8ClF3O3/c1-6(17)8(11(18)19)4-7-2-3-10(13)9(5-7)12(14,15)16/h2-5H,1H3,(H,18,19)/b8-4+
InChIKeyCHYUIGPGMJPVFW-XBXARRHUSA-N
MW292.64 g/mol
LogP3.42
Rot. Bonds3

About (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid

(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid (PubChem CID 67745251) has the molecular formula C12H8ClF3O3 and a molecular weight of 292.64 g/mol. Its IUPAC name is (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
PubChem CID67745251
Molecular FormulaC12H8ClF3O3
Molecular Weight292.64 g/mol
Exact Mass292.01
IUPAC Name(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H8ClF3O3/c1-6(17)8(11(18)19)4-7-2-3-10(13)9(5-7)12(14,15)16/h2-5H,1H3,(H,18,19)/b8-4+
InChIKeyCHYUIGPGMJPVFW-XBXARRHUSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid 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)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid?
The IUPAC name of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid (CID 67745251) is (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid is CC(=O)/C(=C\c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid?
The InChIKey is CHYUIGPGMJPVFW-XBXARRHUSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-6(17)8(11(18)19)4-7-2-3-10(13)9(5-7)12(14,15)16/h2-5H,1H3,(H,18,19)/b8-4+.
What are the key properties of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid?
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid has a molecular weight of 292.64 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 67745251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).