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

C23H20F5NO3 — CID 86281122

IUPAC3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESCCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C23H20F5NO3/c1-2-14-3-7-16(8-4-14)29-12-11-17(23(26,27)28)18(29)13-32-19-9-5-15(6-10-20(30)31)21(24)22(19)25/h3-5,7-9,11-12H,2,6,10,13H2,1H3,(H,30,31)
InChIKeyIQFKFQORYMNTEX-UHFFFAOYSA-N
MW453.41 g/mol
LogP5.93
Rot. Bonds8

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

3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid (PubChem CID 86281122) has the molecular formula C23H20F5NO3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
PubChem CID86281122
Molecular FormulaC23H20F5NO3
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESCCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C23H20F5NO3/c1-2-14-3-7-16(8-4-14)29-12-11-17(23(26,27)28)18(29)13-32-19-9-5-15(6-10-20(30)31)21(24)22(19)25/h3-5,7-9,11-12H,2,6,10,13H2,1H3,(H,30,31)
InChIKeyIQFKFQORYMNTEX-UHFFFAOYSA-N
XLogP5.93
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.93
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-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid (CID 86281122) is 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid is CCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The InChIKey is IQFKFQORYMNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5NO3/c1-2-14-3-7-16(8-4-14)29-12-11-17(23(26,27)28)18(29)13-32-19-9-5-15(6-10-20(30)31)21(24)22(19)25/h3-5,7-9,11-12H,2,6,10,13H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid has a molecular weight of 453.41 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid is sourced from PubChem (CID 86281122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).