(4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol

C22H21ClF5NO2S — CID 166656961

About (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol

(4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol (PubChem CID 166656961) has the molecular formula C22H21ClF5NO2S and a molecular weight of 493.93 g/mol. Its IUPAC name is (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol.

Molecular Properties

• Compound Name: (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol
• PubChem CID: 166656961
• Molecular Formula: C22H21ClF5NO2S
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.09
• IUPAC Name: (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol
• SMILES: C/C=C(F)\C(OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F)=C(F)/C=C/CC(C)CO
• InChI: InChI=1S/C22H21ClF5NO2S/c1-3-17(24)20(18(25)6-4-5-13(2)11-30)31-12-16-19(14-7-9-15(23)10-8-14)29-32-21(16)22(26,27)28/h3-4,6-10,13,30H,5,11-12H2,1-2H3/b6-4+,17-3+,20-18-
• InChIKey: JRPDZQFMZGLDQD-WBLNJESNSA-N
• XLogP: 7.63
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol?

The IUPAC name of (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol (CID 166656961) is (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol.

What is the SMILES notation for (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol?

The canonical SMILES for (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol is C/C=C(F)\C(OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F)=C(F)/C=C/CC(C)CO.

What is the InChIKey of (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol?

The InChIKey is JRPDZQFMZGLDQD-WBLNJESNSA-N. The full InChI is InChI=1S/C22H21ClF5NO2S/c1-3-17(24)20(18(25)6-4-5-13(2)11-30)31-12-16-19(14-7-9-15(23)10-8-14)29-32-21(16)22(26,27)28/h3-4,6-10,13,30H,5,11-12H2,1-2H3/b6-4+,17-3+,20-18-.

What are the key properties of (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol?

(4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol has a molecular weight of 493.93 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol is sourced from PubChem (CID 166656961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).