2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

C22H23F3O4 — CID 58333643

IUPAC2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCCC(=O)Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C22H23F3O4/c1-3-4-5-17(26)11-15-6-8-18(14(2)10-15)19-12-16(22(23,24)25)7-9-20(19)29-13-21(27)28/h6-10,12H,3-5,11,13H2,1-2H3,(H,27,28)
InChIKeyOAPKHIKFYVWXMY-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.45
Rot. Bonds9

About 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58333643) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58333643
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCCC(=O)Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C22H23F3O4/c1-3-4-5-17(26)11-15-6-8-18(14(2)10-15)19-12-16(22(23,24)25)7-9-20(19)29-13-21(27)28/h6-10,12H,3-5,11,13H2,1-2H3,(H,27,28)
InChIKeyOAPKHIKFYVWXMY-UHFFFAOYSA-N
XLogP5.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482
2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 142950719
2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448320
2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333700
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 58333643) is 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is CCCCC(=O)Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is OAPKHIKFYVWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-3-4-5-17(26)11-15-6-8-18(14(2)10-15)19-12-16(22(23,24)25)7-9-20(19)29-13-21(27)28/h6-10,12H,3-5,11,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 408.42 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58333643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).