3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid

C25H21FO3 — CID 130262901

IUPAC3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cccc(-c2cc3cc(CCC(=O)O)ccc3o2)c1
InChIInChI=1S/C25H21FO3/c1-15-10-21(26)11-16(2)25(15)19-5-3-4-18(13-19)23-14-20-12-17(7-9-24(27)28)6-8-22(20)29-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28)
InChIKeyNQZCRBYYJLOHBH-UHFFFAOYSA-N
MW388.44 g/mol
LogP6.54
Rot. Bonds5

About 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid

3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid (PubChem CID 130262901) has the molecular formula C25H21FO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
PubChem CID130262901
Molecular FormulaC25H21FO3
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cccc(-c2cc3cc(CCC(=O)O)ccc3o2)c1
InChIInChI=1S/C25H21FO3/c1-15-10-21(26)11-16(2)25(15)19-5-3-4-18(13-19)23-14-20-12-17(7-9-24(27)28)6-8-22(20)29-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28)
InChIKeyNQZCRBYYJLOHBH-UHFFFAOYSA-N
XLogP6.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid (CID 130262901) is 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid is Cc1cc(F)cc(C)c1-c1cccc(-c2cc3cc(CCC(=O)O)ccc3o2)c1.
What is the InChIKey of 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
The InChIKey is NQZCRBYYJLOHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO3/c1-15-10-21(26)11-16(2)25(15)19-5-3-4-18(13-19)23-14-20-12-17(7-9-24(27)28)6-8-22(20)29-23/h3-6,8,10-14H,7,9H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid?
3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid has a molecular weight of 388.44 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 130262901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).