ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

C14H10F6O4 — CID 76738963

IUPACethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O4/c1-2-24-12(23)11(22)6-10(21)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-6,21H,2H2,1H3
InChIKeyHHNMXNZJWBTOQM-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.76
Rot. Bonds4

About ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 76738963) has the molecular formula C14H10F6O4 and a molecular weight of 356.22 g/mol. Its IUPAC name is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID76738963
Molecular FormulaC14H10F6O4
Molecular Weight356.22 g/mol
Exact Mass356.05
IUPAC Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O4/c1-2-24-12(23)11(22)6-10(21)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-6,21H,2H2,1H3
InChIKeyHHNMXNZJWBTOQM-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate 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 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76839366
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
1-[3,5-bis(trifluoromethyl)phenyl]prop-1-en-1-ol
CID 173058879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 76738963) is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is HHNMXNZJWBTOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O4/c1-2-24-12(23)11(22)6-10(21)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-6,21H,2H2,1H3.
What are the key properties of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 356.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 76738963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).