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

C22H22ClNO3 — CID 90405989

IUPAC3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H22ClNO3/c1-15-16(2)21(11-5-17(15)6-12-22(25)26)27-14-20-4-3-13-24(20)19-9-7-18(23)8-10-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,25,26)
InChIKeyYRKZUOGDYMAQIK-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.34
Rot. Bonds7

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

3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90405989) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90405989
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H22ClNO3/c1-15-16(2)21(11-5-17(15)6-12-22(25)26)27-14-20-4-3-13-24(20)19-9-7-18(23)8-10-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,25,26)
InChIKeyYRKZUOGDYMAQIK-UHFFFAOYSA-N
XLogP5.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
3-(4-((R)-3-(4-chloro-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11247654
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835879
GPR120 Agonist 4
CID 85470884
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 86281121
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90405989) is 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cccn2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is YRKZUOGDYMAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-15-16(2)21(11-5-17(15)6-12-22(25)26)27-14-20-4-3-13-24(20)19-9-7-18(23)8-10-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 383.88 g/mol, XLogP of 5.34, 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)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90405989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).