3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H21ClF3NO3 — CID 86281121

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H21ClF3NO3/c1-14-15(2)21(9-3-16(14)4-10-22(29)30)31-13-20-19(23(25,26)27)11-12-28(20)18-7-5-17(24)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,29,30)
InChIKeyNAILZXWBWDHVDD-UHFFFAOYSA-N
MW451.87 g/mol
LogP6.36
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 86281121) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID86281121
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H21ClF3NO3/c1-14-15(2)21(9-3-16(14)4-10-22(29)30)31-13-20-19(23(25,26)27)11-12-28(20)18-7-5-17(24)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,29,30)
InChIKeyNAILZXWBWDHVDD-UHFFFAOYSA-N
XLogP6.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-(4-((R)-3-(4-chloro-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11247654
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
GPR120 Agonist 4
CID 85470884
3-[4-[[1-(4-Ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 86281122
3-[3,5-Difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86281123
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 86281125
3-[4-[[1-(4-Chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86294762
3-[3,5-Difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86343591
3-[4-[[1-(2,4-Difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86343594
3-[4-[[1-(3,4-Difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86343595

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 86281121) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is NAILZXWBWDHVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-14-15(2)21(9-3-16(14)4-10-22(29)30)31-13-20-19(23(25,26)27)11-12-28(20)18-7-5-17(24)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 451.87 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 86281121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).