(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid

C12H9F3O4 — CID 66771592

IUPAC(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid
SMILESCOC(=O)C/C(=C/c1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C12H9F3O4/c1-19-11(16)4-7(12(17)18)2-6-3-9(14)10(15)5-8(6)13/h2-3,5H,4H2,1H3,(H,17,18)/b7-2-
InChIKeyUTDGKHZJEXZHDC-UQCOIBPSSA-N
MW274.19 g/mol
LogP2.13
Rot. Bonds4

About (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid

(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid (PubChem CID 66771592) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid
PubChem CID66771592
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid
SMILESCOC(=O)C/C(=C/c1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C12H9F3O4/c1-19-11(16)4-7(12(17)18)2-6-3-9(14)10(15)5-8(6)13/h2-3,5H,4H2,1H3,(H,17,18)/b7-2-
InChIKeyUTDGKHZJEXZHDC-UQCOIBPSSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid with MolForge

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Related Compounds

(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 164845102
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one
CID 169189267
dimethyl 2-benzylidenebutanedioate
CID 4688794
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 91209967
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid (CID 66771592) is (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid is COC(=O)C/C(=C/c1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid?
The InChIKey is UTDGKHZJEXZHDC-UQCOIBPSSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-19-11(16)4-7(12(17)18)2-6-3-9(14)10(15)5-8(6)13/h2-3,5H,4H2,1H3,(H,17,18)/b7-2-.
What are the key properties of (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid?
(2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid has a molecular weight of 274.19 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methoxy-4-oxo-2-[(2,4,5-trifluorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 66771592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).