ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate

C13H9F5O3 — CID 22167912

IUPACethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(C)=O
InChIInChI=1S/C13H9F5O3/c1-3-21-13(20)6(5(2)19)4-7-8(14)10(16)12(18)11(17)9(7)15/h4H,3H2,1-2H3/b6-4-
InChIKeyVTNIZJLGIAOVQT-XQRVVYSFSA-N
MW308.20 g/mol
LogP2.92
Rot. Bonds4

About ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate

ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate (PubChem CID 22167912) has the molecular formula C13H9F5O3 and a molecular weight of 308.20 g/mol. Its IUPAC name is ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
PubChem CID22167912
Molecular FormulaC13H9F5O3
Molecular Weight308.20 g/mol
Exact Mass308.05
IUPAC Nameethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(C)=O
InChIInChI=1S/C13H9F5O3/c1-3-21-13(20)6(5(2)19)4-7-8(14)10(16)12(18)11(17)9(7)15/h4H,3H2,1-2H3/b6-4-
InChIKeyVTNIZJLGIAOVQT-XQRVVYSFSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

Analyze ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate 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

ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
CID 69182054
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate?
The IUPAC name of ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate (CID 22167912) is ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate is CCOC(=O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate?
The InChIKey is VTNIZJLGIAOVQT-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H9F5O3/c1-3-21-13(20)6(5(2)19)4-7-8(14)10(16)12(18)11(17)9(7)15/h4H,3H2,1-2H3/b6-4-.
What are the key properties of ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate?
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate has a molecular weight of 308.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate is sourced from PubChem (CID 22167912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).