3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid

C25H21FO4 — CID 118883138

IUPAC3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc(-c3cc4cc(CCC(=O)O)ccc4o3)c2)cc1F
InChIInChI=1S/C25H21FO4/c1-15-10-24(29-2)21(26)14-20(15)17-4-3-5-18(12-17)23-13-19-11-16(7-9-25(27)28)6-8-22(19)30-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28)
InChIKeyWREDAVKINKNVLT-UHFFFAOYSA-N
MW404.44 g/mol
LogP6.24
Rot. Bonds6

About 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid

3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid (PubChem CID 118883138) has the molecular formula C25H21FO4 and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
PubChem CID118883138
Molecular FormulaC25H21FO4
Molecular Weight404.44 g/mol
Exact Mass404.14
IUPAC Name3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc(-c3cc4cc(CCC(=O)O)ccc4o3)c2)cc1F
InChIInChI=1S/C25H21FO4/c1-15-10-24(29-2)21(26)14-20(15)17-4-3-5-18(12-17)23-13-19-11-16(7-9-25(27)28)6-8-22(19)30-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28)
InChIKeyWREDAVKINKNVLT-UHFFFAOYSA-N
XLogP6.24
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid (CID 118883138) is 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid is COc1cc(C)c(-c2cccc(-c3cc4cc(CCC(=O)O)ccc4o3)c2)cc1F.
What is the InChIKey of 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The InChIKey is WREDAVKINKNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO4/c1-15-10-24(29-2)21(26)14-20(15)17-4-3-5-18(12-17)23-13-19-11-16(7-9-25(27)28)6-8-22(19)30-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid has a molecular weight of 404.44 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(5-fluoro-4-methoxy-2-methylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 118883138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).