ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate

C18H19ClF4O3 — CID 123767900

IUPACethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate
SMILESCC=CC(C)(F)C(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C18H19ClF4O3/c1-4-8-17(3,20)15(24)12(16(25)26-5-2)9-11-6-7-14(19)13(10-11)18(21,22)23/h4,6-8,10,12H,5,9H2,1-3H3
InChIKeyKTAVTOFEWHPSII-UHFFFAOYSA-N
MW394.79 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate (PubChem CID 123767900) has the molecular formula C18H19ClF4O3 and a molecular weight of 394.79 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate
PubChem CID123767900
Molecular FormulaC18H19ClF4O3
Molecular Weight394.79 g/mol
Exact Mass394.10
IUPAC Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate
SMILESCC=CC(C)(F)C(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C18H19ClF4O3/c1-4-8-17(3,20)15(24)12(16(25)26-5-2)9-11-6-7-14(19)13(10-11)18(21,22)23/h4,6-8,10,12H,5,9H2,1-3H3
InChIKeyKTAVTOFEWHPSII-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate?
The IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate (CID 123767900) is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate?
The canonical SMILES for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate is CC=CC(C)(F)C(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate?
The InChIKey is KTAVTOFEWHPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4O3/c1-4-8-17(3,20)15(24)12(16(25)26-5-2)9-11-6-7-14(19)13(10-11)18(21,22)23/h4,6-8,10,12H,5,9H2,1-3H3.
What are the key properties of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate?
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate has a molecular weight of 394.79 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-methyl-3-oxohept-5-enoate is sourced from PubChem (CID 123767900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).