3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid

C22H23F3O4 — CID 46836407

IUPAC3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2ccc(C(F)(F)F)c3c2OC(C)(C)C3)cc1)C(=O)O
InChIInChI=1S/C22H23F3O4/c1-13(20(26)27)10-14-4-7-16(8-5-14)28-12-15-6-9-18(22(23,24)25)17-11-21(2,3)29-19(15)17/h4-9,13H,10-12H2,1-3H3,(H,26,27)
InChIKeyUTZSBEPPMLAAMM-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.26
Rot. Bonds6

About 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid

3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 46836407) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID46836407
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2ccc(C(F)(F)F)c3c2OC(C)(C)C3)cc1)C(=O)O
InChIInChI=1S/C22H23F3O4/c1-13(20(26)27)10-14-4-7-16(8-5-14)28-12-15-6-9-18(22(23,24)25)17-11-21(2,3)29-19(15)17/h4-9,13H,10-12H2,1-3H3,(H,26,27)
InChIKeyUTZSBEPPMLAAMM-UHFFFAOYSA-N
XLogP5.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 46836542
3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 58566466
3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 89468590
3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 70650724
3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 58566460
4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid
CID 58566421
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 90417633
carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran
CID 89454504
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 46836407) is 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCc2ccc(C(F)(F)F)c3c2OC(C)(C)C3)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is UTZSBEPPMLAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-13(20(26)27)10-14-4-7-16(8-5-14)28-12-15-6-9-18(22(23,24)25)17-11-21(2,3)29-19(15)17/h4-9,13H,10-12H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid?
3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 408.42 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 46836407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).