ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate

C17H19F3O5 — CID 175366104

IUPACethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)=C(CC)OCC
InChIInChI=1S/C17H19F3O5/c1-5-11(24-6-2)12(17(22)25-7-3)15(21)9-8-10(18)14(20)16(23-4)13(9)19/h8H,5-7H2,1-4H3
InChIKeyMIYZNEOLCHPDOP-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.56
Rot. Bonds8

About ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate

ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate (PubChem CID 175366104) has the molecular formula C17H19F3O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
PubChem CID175366104
Molecular FormulaC17H19F3O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Nameethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)=C(CC)OCC
InChIInChI=1S/C17H19F3O5/c1-5-11(24-6-2)12(17(22)25-7-3)15(21)9-8-10(18)14(20)16(23-4)13(9)19/h8H,5-7H2,1-4H3
InChIKeyMIYZNEOLCHPDOP-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
CID 139822873
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-2,4,5-trifluoro-3-methoxybenzamide
CID 122356065
2,4,5-trifluoro-N-heptyl-3-methoxybenzamide
CID 91730409

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate?
The IUPAC name of ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate (CID 175366104) is ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate.
What is the SMILES notation for ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate?
The canonical SMILES for ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate is CCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)=C(CC)OCC.
What is the InChIKey of ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate?
The InChIKey is MIYZNEOLCHPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O5/c1-5-11(24-6-2)12(17(22)25-7-3)15(21)9-8-10(18)14(20)16(23-4)13(9)19/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate?
ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate has a molecular weight of 360.33 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate is sourced from PubChem (CID 175366104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).