(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid

C21H20ClF3O6 — CID 11363175

IUPAC(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
SMILESCC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C21H20ClF3O6/c1-12(2)20(19(26)27)11-13-9-14(3-5-17(13)31-20)28-7-8-29-18-6-4-15(10-16(18)22)30-21(23,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyUHVVWTZWBOSSCE-HXUWFJFHSA-N
MW460.83 g/mol
LogP5.11
Rot. Bonds8

About (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-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 (PubChem CID 11363175) has the molecular formula C21H20ClF3O6 and a molecular weight of 460.83 g/mol. Its IUPAC name is (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
PubChem CID11363175
Molecular FormulaC21H20ClF3O6
Molecular Weight460.83 g/mol
Exact Mass460.09
IUPAC Name(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
SMILESCC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C21H20ClF3O6/c1-12(2)20(19(26)27)11-13-9-14(3-5-17(13)31-20)28-7-8-29-18-6-4-15(10-16(18)22)30-21(23,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyUHVVWTZWBOSSCE-HXUWFJFHSA-N
XLogP5.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.83
LogP ≤ 55.11
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

(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
CID 10096476
[(2R)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-yl] hydrogen carbonate
CID 69302740
(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
2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
CID 11237761
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
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
CID 163938213
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
CID 10049635

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid (CID 11363175) is (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid is CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1.
What is the InChIKey of (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is UHVVWTZWBOSSCE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20ClF3O6/c1-12(2)20(19(26)27)11-13-9-14(3-5-17(13)31-20)28-7-8-29-18-6-4-15(10-16(18)22)30-21(23,24)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-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 has a molecular weight of 460.83 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11363175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).