2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid

C50H48F6N2O7 — CID 158254003

IUPAC2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO4.C25H24F3NO3/c1-3-5-23(33-19-12-13-22(16(2)14-19)32-15-24(30)31)21-7-4-6-20(29-21)17-8-10-18(11-9-17)25(26,27)28;1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4,6-14,23H,3,5,15H2,1-2H3,(H,30,31);4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31)
InChIKeyGHBBJRSAUCIFON-UHFFFAOYSA-N
MW902.93 g/mol
LogP13.16
Rot. Bonds18

About 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid

2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (PubChem CID 158254003) has the molecular formula C50H48F6N2O7 and a molecular weight of 902.93 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
PubChem CID158254003
Molecular FormulaC50H48F6N2O7
Molecular Weight902.93 g/mol
Exact Mass902.34
IUPAC Name2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO4.C25H24F3NO3/c1-3-5-23(33-19-12-13-22(16(2)14-19)32-15-24(30)31)21-7-4-6-20(29-21)17-8-10-18(11-9-17)25(26,27)28;1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4,6-14,23H,3,5,15H2,1-2H3,(H,30,31);4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31)
InChIKeyGHBBJRSAUCIFON-UHFFFAOYSA-N
XLogP13.16
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid with MolForge

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Related Compounds

4-Oxo-7-[4-(quinolin-2-ylmethoxy)-phenoxymethyl]-chroman-2-carboxylic acid
CID 15675886
US10106504, Example 8
CID 126601909
US10106504, Example 17
CID 126601920
US10106504, Example 18
CID 126601936
{4-[5,6-Bis-(4-trifluoromethyl-phenyl)-pyridin-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid
CID 44411630
2-[2-Methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenoxy]acetic acid
CID 58629916
2-[4-[(1R)-1-[6-(4-cyano-3-fluorophenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 9981183
2-[2-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenoxy]acetic acid
CID 9982294
3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]propanoic Acid
CID 9982834
2-[2-methyl-4-[2-propoxy-1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]ethoxy]phenoxy]acetic Acid
CID 9982993
2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]acetic Acid
CID 10005066
2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]ethoxy]-2-methylphenoxy]acetic acid
CID 10005149

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (CID 158254003) is 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is CCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The InChIKey is GHBBJRSAUCIFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4.C25H24F3NO3/c1-3-5-23(33-19-12-13-22(16(2)14-19)32-15-24(30)31)21-7-4-6-20(29-21)17-8-10-18(11-9-17)25(26,27)28;1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4,6-14,23H,3,5,15H2,1-2H3,(H,30,31);4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid has a molecular weight of 902.93 g/mol, XLogP of 13.16, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is sourced from PubChem (CID 158254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).