5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

C21H20ClF3O5S — CID 10005230

IUPAC5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C21H20ClF3O5S/c1-2-20(19(26)27)12-13-10-14(4-6-17(13)30-20)28-8-3-9-29-18-7-5-15(11-16(18)22)31-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27)
InChIKeyWHWPVAADIVXXOH-UHFFFAOYSA-N
MW476.90 g/mol
LogP5.97
Rot. Bonds9

About 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 10005230) has the molecular formula C21H20ClF3O5S and a molecular weight of 476.90 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
PubChem CID10005230
Molecular FormulaC21H20ClF3O5S
Molecular Weight476.90 g/mol
Exact Mass476.07
IUPAC Name5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C21H20ClF3O5S/c1-2-20(19(26)27)12-13-10-14(4-6-17(13)30-20)28-8-3-9-29-18-7-5-15(11-16(18)22)31-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27)
InChIKeyWHWPVAADIVXXOH-UHFFFAOYSA-N
XLogP5.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (CID 10005230) is 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1.
What is the InChIKey of 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is WHWPVAADIVXXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O5S/c1-2-20(19(26)27)12-13-10-14(4-6-17(13)30-20)28-8-3-9-29-18-7-5-15(11-16(18)22)31-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27).
What are the key properties of 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 476.90 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 10005230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).