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

C21H21FO4 — CID 90417855

IUPAC3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C21H21FO4/c1-12-8-16-9-18(22)10-17(21(16)26-12)11-25-19-6-4-15(5-7-20(23)24)13(2)14(19)3/h4,6,8-10H,5,7,11H2,1-3H3,(H,23,24)
InChIKeyRMHVDPIRROWRDM-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.09
Rot. Bonds6

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

3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417855) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417855
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C21H21FO4/c1-12-8-16-9-18(22)10-17(21(16)26-12)11-25-19-6-4-15(5-7-20(23)24)13(2)14(19)3/h4,6,8-10H,5,7,11H2,1-3H3,(H,23,24)
InChIKeyRMHVDPIRROWRDM-UHFFFAOYSA-N
XLogP5.09
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417076
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-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90417568
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-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
CID 134448257
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
3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 126549018
ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 90417377
3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid
CID 68629882

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417855) is 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1cc2cc(F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is RMHVDPIRROWRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-12-8-16-9-18(22)10-17(21(16)26-12)11-25-19-6-4-15(5-7-20(23)24)13(2)14(19)3/h4,6,8-10H,5,7,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 356.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).