[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

C20H15Cl2F3O5 — CID 56650442

IUPAC[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C20H15Cl2F3O5/c1-2-28-18(26)4-3-9-29-19(27)14-11-13(6-7-15(14)21)30-17-8-5-12(10-16(17)22)20(23,24)25/h3-8,10-11H,2,9H2,1H3/b4-3+
InChIKeyQNLVEEPULCBBEU-ONEGZZNKSA-N
MW463.24 g/mol
LogP6.08
Rot. Bonds7

About [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 56650442) has the molecular formula C20H15Cl2F3O5 and a molecular weight of 463.24 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Name[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID56650442
Molecular FormulaC20H15Cl2F3O5
Molecular Weight463.24 g/mol
Exact Mass462.02
IUPAC Name[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C20H15Cl2F3O5/c1-2-28-18(26)4-3-9-29-19(27)14-11-13(6-7-15(14)21)30-17-8-5-12(10-16(17)22)20(23,24)25/h3-8,10-11H,2,9H2,1H3/b4-3+
InChIKeyQNLVEEPULCBBEU-ONEGZZNKSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.24
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 56650442) is [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is QNLVEEPULCBBEU-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H15Cl2F3O5/c1-2-28-18(26)4-3-9-29-19(27)14-11-13(6-7-15(14)21)30-17-8-5-12(10-16(17)22)20(23,24)25/h3-8,10-11H,2,9H2,1H3/b4-3+.
What are the key properties of [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 463.24 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 56650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).