6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

C21H20ClF3O6 — CID 11385663

IUPAC6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C21H20ClF3O6/c1-2-20(19(26)27)12-13-4-5-14(11-18(13)31-20)28-8-3-9-29-17-7-6-15(10-16(17)22)30-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27)
InChIKeyBLLKMHPEGRBPKA-UHFFFAOYSA-N
MW460.83 g/mol
LogP5.25
Rot. Bonds9

About 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid

6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 11385663) has the molecular formula C21H20ClF3O6 and a molecular weight of 460.83 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
PubChem CID11385663
Molecular FormulaC21H20ClF3O6
Molecular Weight460.83 g/mol
Exact Mass460.09
IUPAC Name6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C21H20ClF3O6/c1-2-20(19(26)27)12-13-4-5-14(11-18(13)31-20)28-8-3-9-29-17-7-6-15(10-16(17)22)30-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27)
InChIKeyBLLKMHPEGRBPKA-UHFFFAOYSA-N
XLogP5.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.83
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethyl)-phenoxy]-propoxy}-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9981617
5-[3-(2-Chloro-4-trifluoromethylsulfanyl-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 10005230
(R)-5-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-isopropyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11248512
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9955922
5-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9980930
(2R)-7-(3-(2-Chloro-4-tert-butylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10113686
(2R)-7-(3-(2-Chloro-4-cyclopentylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10114442
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
7-[3-(2-Chloro-4-phenoxy-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10162210
(R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid
CID 10162519
(R)-7-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10204762

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid (CID 11385663) is 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is CCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is BLLKMHPEGRBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O6/c1-2-20(19(26)27)12-13-4-5-14(11-18(13)31-20)28-8-3-9-29-17-7-6-15(10-16(17)22)30-21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27).
What are the key properties of 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid?
6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 460.83 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11385663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).