3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid

C26H21FO3S — CID 69003474

IUPAC3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C26H21FO3S/c27-22-16-20(31-13-10-25(28)29)7-8-21(22)24-15-17-14-19(6-9-23(17)30-24)26(11-12-26)18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,28,29)
InChIKeyZQSSYOYMRWIGPT-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.89
Rot. Bonds7

About 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid

3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 69003474) has the molecular formula C26H21FO3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID69003474
Molecular FormulaC26H21FO3S
Molecular Weight432.52 g/mol
Exact Mass432.12
IUPAC Name3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C26H21FO3S/c27-22-16-20(31-13-10-25(28)29)7-8-21(22)24-15-17-14-19(6-9-23(17)30-24)26(11-12-26)18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,28,29)
InChIKeyZQSSYOYMRWIGPT-UHFFFAOYSA-N
XLogP6.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid (CID 69003474) is 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid is O=C(O)CCSc1ccc(-c2cc3cc(C4(c5ccccc5)CC4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is ZQSSYOYMRWIGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO3S/c27-22-16-20(31-13-10-25(28)29)7-8-21(22)24-15-17-14-19(6-9-23(17)30-24)26(11-12-26)18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,28,29).
What are the key properties of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid?
3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 432.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 69003474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).