3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid

C16H11FO3 — CID 114731715

IUPAC3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C16H11FO3/c1-9-4-10(6-12(5-9)16(18)19)15-8-11-7-13(17)2-3-14(11)20-15/h2-8H,1H3,(H,18,19)
InChIKeyHUGOHTGMAFHKJS-UHFFFAOYSA-N
MW270.26 g/mol
LogP4.25
Rot. Bonds2

About 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid

3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid (PubChem CID 114731715) has the molecular formula C16H11FO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid
PubChem CID114731715
Molecular FormulaC16H11FO3
Molecular Weight270.26 g/mol
Exact Mass270.07
IUPAC Name3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C16H11FO3/c1-9-4-10(6-12(5-9)16(18)19)15-8-11-7-13(17)2-3-14(11)20-15/h2-8H,1H3,(H,18,19)
InChIKeyHUGOHTGMAFHKJS-UHFFFAOYSA-N
XLogP4.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid?
The IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid (CID 114731715) is 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2cc3cc(F)ccc3o2)c1.
What is the InChIKey of 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid?
The InChIKey is HUGOHTGMAFHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3/c1-9-4-10(6-12(5-9)16(18)19)15-8-11-7-13(17)2-3-14(11)20-15/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid?
3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid has a molecular weight of 270.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzofuran-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 114731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).