3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C21H21FO5 — CID 90417076

IUPAC3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(CO)oc23)c1C
InChIInChI=1S/C21H21FO5/c1-12-13(2)19(5-3-14(12)4-6-20(24)25)26-11-16-8-17(22)7-15-9-18(10-23)27-21(15)16/h3,5,7-9,23H,4,6,10-11H2,1-2H3,(H,24,25)
InChIKeyJESAPDUNSHFVNU-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417076) has the molecular formula C21H21FO5 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417076
Molecular FormulaC21H21FO5
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(CO)oc23)c1C
InChIInChI=1S/C21H21FO5/c1-12-13(2)19(5-3-14(12)4-6-20(24)25)26-11-16-8-17(22)7-15-9-18(10-23)27-21(15)16/h3,5,7-9,23H,4,6,10-11H2,1-2H3,(H,24,25)
InChIKeyJESAPDUNSHFVNU-UHFFFAOYSA-N
XLogP4.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417921
3-[4-[[5-fluoro-2-[2-(1-hydroxyethylamino)ethyl]-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 155275784
3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417478
3-[4-[(2-cyano-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417305
3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90441246
3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417034
ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 90417377
3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90417568
3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 126549018
3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
CID 134448257
3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418834

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417076) is 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(CO)oc23)c1C.
What is the InChIKey of 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is JESAPDUNSHFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5/c1-12-13(2)19(5-3-14(12)4-6-20(24)25)26-11-16-8-17(22)7-15-9-18(10-23)27-21(15)16/h3,5,7-9,23H,4,6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 372.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).