3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

C21H16ClF4NO3 — CID 86343790

IUPAC3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF4NO3/c22-18-11-16(7-1-13(18)2-8-20(28)29)30-12-19-17(21(24,25)26)9-10-27(19)15-5-3-14(23)4-6-15/h1,3-7,9-11H,2,8,12H2,(H,28,29)
InChIKeyIGJDPIDKZDYLQL-UHFFFAOYSA-N
MW441.81 g/mol
LogP5.88
Rot. Bonds7

About 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 86343790) has the molecular formula C21H16ClF4NO3 and a molecular weight of 441.81 g/mol. Its IUPAC name is 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID86343790
Molecular FormulaC21H16ClF4NO3
Molecular Weight441.81 g/mol
Exact Mass441.08
IUPAC Name3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF4NO3/c22-18-11-16(7-1-13(18)2-8-20(28)29)30-12-19-17(21(24,25)26)9-10-27(19)15-5-3-14(23)4-6-15/h1,3-7,9-11H,2,8,12H2,(H,28,29)
InChIKeyIGJDPIDKZDYLQL-UHFFFAOYSA-N
XLogP5.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.81
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
3-[4-{[1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methoxy}-2-(trifluoromethyl)phenyl]propanoic acid
CID 86343792
3-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 86343961
3-[3,5-Difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86343963

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 86343790) is 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is IGJDPIDKZDYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4NO3/c22-18-11-16(7-1-13(18)2-8-20(28)29)30-12-19-17(21(24,25)26)9-10-27(19)15-5-3-14(23)4-6-15/h1,3-7,9-11H,2,8,12H2,(H,28,29).
What are the key properties of 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 441.81 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 86343790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).