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

C26H22ClF3O6 — CID 11237761

IUPAC2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C26H22ClF3O6/c27-21-14-20(35-26(28,29)30)8-10-23(21)34-12-4-11-33-19-7-9-22-18(13-19)16-25(36-22,24(31)32)15-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12,15-16H2,(H,31,32)
InChIKeyYPBFUAJSFFYEOF-UHFFFAOYSA-N
MW522.90 g/mol
LogP6.09
Rot. Bonds10

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

2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid (PubChem CID 11237761) has the molecular formula C26H22ClF3O6 and a molecular weight of 522.90 g/mol. Its IUPAC name is 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
PubChem CID11237761
Molecular FormulaC26H22ClF3O6
Molecular Weight522.90 g/mol
Exact Mass522.11
IUPAC Name2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C26H22ClF3O6/c27-21-14-20(35-26(28,29)30)8-10-23(21)34-12-4-11-33-19-7-9-22-18(13-19)16-25(36-22,24(31)32)15-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12,15-16H2,(H,31,32)
InChIKeyYPBFUAJSFFYEOF-UHFFFAOYSA-N
XLogP6.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 56.09
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)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 11363175
[(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
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
CID 10049635
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]-5-cyanobenzoic acid
CID 155154132
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile
CID 69028162
2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
CID 67786358

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid (CID 11237761) is 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid is O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1.
What is the InChIKey of 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is YPBFUAJSFFYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3O6/c27-21-14-20(35-26(28,29)30)8-10-23(21)34-12-4-11-33-19-7-9-22-18(13-19)16-25(36-22,24(31)32)15-17-5-2-1-3-6-17/h1-3,5-10,13-14H,4,11-12,15-16H2,(H,31,32).
What are the key properties of 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 522.90 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11237761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).