(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid

C22H22ClF3O6 — CID 10096476

IUPAC(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C22H22ClF3O6/c1-20(2,3)21(19(27)28)12-13-10-14(4-6-17(13)32-21)29-8-9-30-18-7-5-15(11-16(18)23)31-22(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyHPYIQQQHHIUWKI-OAQYLSRUSA-N
MW474.86 g/mol
LogP5.50
Rot. Bonds7

About (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid

(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid (PubChem CID 10096476) has the molecular formula C22H22ClF3O6 and a molecular weight of 474.86 g/mol. Its IUPAC name is (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
PubChem CID10096476
Molecular FormulaC22H22ClF3O6
Molecular Weight474.86 g/mol
Exact Mass474.11
IUPAC Name(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C22H22ClF3O6/c1-20(2,3)21(19(27)28)12-13-10-14(4-6-17(13)32-21)29-8-9-30-18-7-5-15(11-16(18)23)31-22(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyHPYIQQQHHIUWKI-OAQYLSRUSA-N
XLogP5.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 55.50
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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Related Compounds

[(2R)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-yl] hydrogen carbonate
CID 69302740
(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 11363175
(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
CID 11237761
(2R)-2-tert-butyl-5-[2-[2-chloro-4-(1,1-difluoroethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid;(2R)-2-tert-butyl-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid;5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[4-[2-chloro-4-(trifluoromethoxy)phenoxy]butyl]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid;(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 160507917
6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
CID 163938213
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
CID 21303593
(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
CID 10049635
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid (CID 10096476) is (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid is CC(C)(C)[C@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1.
What is the InChIKey of (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is HPYIQQQHHIUWKI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClF3O6/c1-20(2,3)21(19(27)28)12-13-10-14(4-6-17(13)32-21)29-8-9-30-18-7-5-15(11-16(18)23)31-22(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,28)/t21-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid?
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 474.86 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 10096476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).