ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate

C14H11F5O4 — CID 10969791

IUPACethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-
InChIKeyJFFLSJHTBZDAEP-WAYWQWQTSA-N
MW338.23 g/mol
LogP3.05
Rot. Bonds6

About ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate

ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate (PubChem CID 10969791) has the molecular formula C14H11F5O4 and a molecular weight of 338.23 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
PubChem CID10969791
Molecular FormulaC14H11F5O4
Molecular Weight338.23 g/mol
Exact Mass338.06
IUPAC Nameethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-
InChIKeyJFFLSJHTBZDAEP-WAYWQWQTSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate (CID 10969791) is ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate is CCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The InChIKey is JFFLSJHTBZDAEP-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H11F5O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate has a molecular weight of 338.23 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 10969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).