2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid

C22H18F3N3O4 — CID 11532382

IUPAC2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C22H18F3N3O4/c1-13-19(27-28(26-13)16-4-2-15(3-5-16)22(23,24)25)8-9-31-17-6-7-18-14(10-21(29)30)12-32-20(18)11-17/h2-7,11-12H,8-10H2,1H3,(H,29,30)
InChIKeyPFHIEWGTNWWYPB-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.59
Rot. Bonds7

About 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid

2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid (PubChem CID 11532382) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid
PubChem CID11532382
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C22H18F3N3O4/c1-13-19(27-28(26-13)16-4-2-15(3-5-16)22(23,24)25)8-9-31-17-6-7-18-14(10-21(29)30)12-32-20(18)11-17/h2-7,11-12H,8-10H2,1H3,(H,29,30)
InChIKeyPFHIEWGTNWWYPB-UHFFFAOYSA-N
XLogP4.59
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid (CID 11532382) is 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(CC(=O)O)coc2c1.
What is the InChIKey of 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid?
The InChIKey is PFHIEWGTNWWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-13-19(27-28(26-13)16-4-2-15(3-5-16)22(23,24)25)8-9-31-17-6-7-18-14(10-21(29)30)12-32-20(18)11-17/h2-7,11-12H,8-10H2,1H3,(H,29,30).
What are the key properties of 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid?
2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid has a molecular weight of 445.40 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethoxy]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 11532382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).