ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid

C22H25FN2O4 — CID 145259021

IUPACethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCC.COc1ccc(F)c(-n2cc(COc3cccc(CCC(=O)O)c3)cn2)c1
InChIInChI=1S/C20H19FN2O4.C2H6/c1-26-16-6-7-18(21)19(10-16)23-12-15(11-22-23)13-27-17-4-2-3-14(9-17)5-8-20(24)25;1-2/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,24,25);1-2H3
InChIKeyUNNLEZPQWKMCTD-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.64
Rot. Bonds8

About ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid

ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 145259021) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID145259021
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCC.COc1ccc(F)c(-n2cc(COc3cccc(CCC(=O)O)c3)cn2)c1
InChIInChI=1S/C20H19FN2O4.C2H6/c1-26-16-6-7-18(21)19(10-16)23-12-15(11-22-23)13-27-17-4-2-3-14(9-17)5-8-20(24)25;1-2/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,24,25);1-2H3
InChIKeyUNNLEZPQWKMCTD-UHFFFAOYSA-N
XLogP4.64
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid
CID 145259017
3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane
CID 145259022
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996610
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126585653
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624
(3R)-3-cyclopropyl-3-[3-[[1-(5-fluoro-2-methoxy-4-pyridinyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126576858
3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
CID 126589648
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
3-[3-[[4-(cyclopropylmethoxy)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 145258981
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 143789115

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid (CID 145259021) is ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid is CC.COc1ccc(F)c(-n2cc(COc3cccc(CCC(=O)O)c3)cn2)c1.
What is the InChIKey of ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UNNLEZPQWKMCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4.C2H6/c1-26-16-6-7-18(21)19(10-16)23-12-15(11-22-23)13-27-17-4-2-3-14(9-17)5-8-20(24)25;1-2/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid?
ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 145259021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).