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

C23H21F4NO3 — CID 86343961

IUPAC3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21F4NO3/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)
InChIKeyXHXYLQIKQKCRQX-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.85
Rot. Bonds7

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

3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 86343961) has the molecular formula C23H21F4NO3 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID86343961
Molecular FormulaC23H21F4NO3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21F4NO3/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)
InChIKeyXHXYLQIKQKCRQX-UHFFFAOYSA-N
XLogP5.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 86343961) is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c1C.
What is the InChIKey of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is XHXYLQIKQKCRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3/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-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 435.42 g/mol, XLogP of 5.85, 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-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 86343961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).