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

C24H26FNO5 — CID 90417921

IUPAC3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCC(=O)NCCc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C24H26FNO5/c1-14-15(2)22(6-4-17(14)5-7-23(28)29)30-13-19-11-20(25)10-18-12-21(31-24(18)19)8-9-26-16(3)27/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNVZQSGXLKMINKY-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.46
Rot. Bonds9

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

3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417921) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417921
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCC(=O)NCCc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C24H26FNO5/c1-14-15(2)22(6-4-17(14)5-7-23(28)29)30-13-19-11-20(25)10-18-12-21(31-24(18)19)8-9-26-16(3)27/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyNVZQSGXLKMINKY-UHFFFAOYSA-N
XLogP4.46
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[5-fluoro-2-[2-(1-hydroxyethylamino)ethyl]-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 155275784
3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417076
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
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-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
CID 134448257
7-[(2,3-dimethyl-4-propylphenoxy)methyl]-2-propyl-1-benzofuran-5-ol
CID 155275797
3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 126549018

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417921) is 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CC(=O)NCCc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is NVZQSGXLKMINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-14-15(2)22(6-4-17(14)5-7-23(28)29)30-13-19-11-20(25)10-18-12-21(31-24(18)19)8-9-26-16(3)27/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 427.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).