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

C21H20FNO5 — CID 90417478

IUPAC3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(C(N)=O)oc23)c1C
InChIInChI=1S/C21H20FNO5/c1-11-12(2)17(5-3-13(11)4-6-19(24)25)27-10-15-8-16(22)7-14-9-18(21(23)26)28-20(14)15/h3,5,7-9H,4,6,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVCXUTNWUPPKZPR-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.88
Rot. Bonds7

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

3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417478) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417478
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(C(N)=O)oc23)c1C
InChIInChI=1S/C21H20FNO5/c1-11-12(2)17(5-3-13(11)4-6-19(24)25)27-10-15-8-16(22)7-14-9-18(21(23)26)28-20(14)15/h3,5,7-9H,4,6,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVCXUTNWUPPKZPR-UHFFFAOYSA-N
XLogP3.88
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.88
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-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417076
3-[4-[(2-cyano-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417305
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-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90441246
3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90417568
3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417034
3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
CID 134448257
ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 90417377
3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 126549018
2-[4-[(2-tert-butyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]ethyl formate
CID 90441245

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417478) is 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cc(F)cc3cc(C(N)=O)oc23)c1C.
What is the InChIKey of 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is VCXUTNWUPPKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-11-12(2)17(5-3-13(11)4-6-19(24)25)27-10-15-8-16(22)7-14-9-18(21(23)26)28-20(14)15/h3,5,7-9H,4,6,10H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 385.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).