(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid

C11H7F3O3 — CID 70486561

IUPAC(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid
SMILESCC(=O)/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H7F3O3/c1-5(15)7(11(16)17)4-6-2-3-8(12)10(14)9(6)13/h2-4H,1H3,(H,16,17)/b7-4-
InChIKeyZDLVGSPMDBMWRT-DAXSKMNVSA-N
MW244.17 g/mol
LogP2.16
Rot. Bonds3

About (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid

(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid (PubChem CID 70486561) has the molecular formula C11H7F3O3 and a molecular weight of 244.17 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid
PubChem CID70486561
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Name(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid
SMILESCC(=O)/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H7F3O3/c1-5(15)7(11(16)17)4-6-2-3-8(12)10(14)9(6)13/h2-4H,1H3,(H,16,17)/b7-4-
InChIKeyZDLVGSPMDBMWRT-DAXSKMNVSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 113458160
[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
CID 130408752
1-[(Z)-3-bromo-2-methylprop-1-enyl]-2,3,4-trifluorobenzene
CID 164649403
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
2,3-difluoro-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 53425745

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid (CID 70486561) is (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid is CC(=O)/C(=C/c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid?
The InChIKey is ZDLVGSPMDBMWRT-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H7F3O3/c1-5(15)7(11(16)17)4-6-2-3-8(12)10(14)9(6)13/h2-4H,1H3,(H,16,17)/b7-4-.
What are the key properties of (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid?
(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid has a molecular weight of 244.17 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 70486561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).