ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate

C20H16Cl2F4O2S — CID 123400688

IUPACethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1SC
InChIInChI=1S/C20H16Cl2F4O2S/c1-3-28-19(27)13-6-4-11(8-17(13)29-2)5-7-14(20(24,25)26)12-9-15(21)18(23)16(22)10-12/h4-10,14H,3H2,1-2H3
InChIKeySPVAIUWXZKOCNA-UHFFFAOYSA-N
MW467.31 g/mol
LogP7.39
Rot. Bonds6

About ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate

ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate (PubChem CID 123400688) has the molecular formula C20H16Cl2F4O2S and a molecular weight of 467.31 g/mol. Its IUPAC name is ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate
PubChem CID123400688
Molecular FormulaC20H16Cl2F4O2S
Molecular Weight467.31 g/mol
Exact Mass466.02
IUPAC Nameethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1SC
InChIInChI=1S/C20H16Cl2F4O2S/c1-3-28-19(27)13-6-4-11(8-17(13)29-2)5-7-14(20(24,25)26)12-9-15(21)18(23)16(22)10-12/h4-10,14H,3H2,1-2H3
InChIKeySPVAIUWXZKOCNA-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate (CID 123400688) is ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate is CCOC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1SC.
What is the InChIKey of ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate?
The InChIKey is SPVAIUWXZKOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F4O2S/c1-3-28-19(27)13-6-4-11(8-17(13)29-2)5-7-14(20(24,25)26)12-9-15(21)18(23)16(22)10-12/h4-10,14H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate?
ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate has a molecular weight of 467.31 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate is sourced from PubChem (CID 123400688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).