ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate

C15H12F6O4 — CID 54075314

IUPACethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1c(C(F)(F)F)cc(F)c(F)c1F
InChIInChI=1S/C15H12F6O4/c1-3-24-6-7(14(23)25-4-2)13(22)10-8(15(19,20)21)5-9(16)11(17)12(10)18/h5-6H,3-4H2,1-2H3
InChIKeyMJGQVTITARSSOE-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.79
Rot. Bonds6

About ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate

ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate (PubChem CID 54075314) has the molecular formula C15H12F6O4 and a molecular weight of 370.25 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
PubChem CID54075314
Molecular FormulaC15H12F6O4
Molecular Weight370.25 g/mol
Exact Mass370.06
IUPAC Nameethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1c(C(F)(F)F)cc(F)c(F)c1F
InChIInChI=1S/C15H12F6O4/c1-3-24-6-7(14(23)25-4-2)13(22)10-8(15(19,20)21)5-9(16)11(17)12(10)18/h5-6H,3-4H2,1-2H3
InChIKeyMJGQVTITARSSOE-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.79
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_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate?
The IUPAC name of ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate (CID 54075314) is ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate?
The canonical SMILES for ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate is CCOC=C(C(=O)OCC)C(=O)c1c(C(F)(F)F)cc(F)c(F)c1F.
What is the InChIKey of ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate?
The InChIKey is MJGQVTITARSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O4/c1-3-24-6-7(14(23)25-4-2)13(22)10-8(15(19,20)21)5-9(16)11(17)12(10)18/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate?
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate has a molecular weight of 370.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate is sourced from PubChem (CID 54075314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).