ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

C20H19F3O2S — CID 126961890

IUPACethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19F3O2S/c1-3-14-19(18(24)25-4-2,26-20(21,22)23)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h3,5-13H,1,4,14H2,2H3
InChIKeyMAPCMFGIERNHFQ-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.94
Rot. Bonds7

About ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961890) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961890
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19F3O2S/c1-3-14-19(18(24)25-4-2,26-20(21,22)23)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h3,5-13H,1,4,14H2,2H3
InChIKeyMAPCMFGIERNHFQ-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961890) is ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is MAPCMFGIERNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S/c1-3-14-19(18(24)25-4-2,26-20(21,22)23)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h3,5-13H,1,4,14H2,2H3.
What are the key properties of ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 380.43 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).