4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid

C19H18O5 — CID 23735765

IUPAC4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(O)(c1ccc(C(=O)O)cc1)OC2=O
InChIInChI=1S/C19H18O5/c1-18(2,3)13-8-9-14-15(10-13)19(23,24-17(14)22)12-6-4-11(5-7-12)16(20)21/h4-10,23H,1-3H3,(H,20,21)
InChIKeyBKRUXQJDCXGUFY-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.05
Rot. Bonds2

About 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid

4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid (PubChem CID 23735765) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid
PubChem CID23735765
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(O)(c1ccc(C(=O)O)cc1)OC2=O
InChIInChI=1S/C19H18O5/c1-18(2,3)13-8-9-14-15(10-13)19(23,24-17(14)22)12-6-4-11(5-7-12)16(20)21/h4-10,23H,1-3H3,(H,20,21)
InChIKeyBKRUXQJDCXGUFY-UHFFFAOYSA-N
XLogP3.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid?
The IUPAC name of 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid (CID 23735765) is 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid.
What is the SMILES notation for 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid?
The canonical SMILES for 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid is CC(C)(C)c1ccc2c(c1)C(O)(c1ccc(C(=O)O)cc1)OC2=O.
What is the InChIKey of 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid?
The InChIKey is BKRUXQJDCXGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-18(2,3)13-8-9-14-15(10-13)19(23,24-17(14)22)12-6-4-11(5-7-12)16(20)21/h4-10,23H,1-3H3,(H,20,21).
What are the key properties of 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid?
4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-1-hydroxy-3-oxo-2-benzofuran-1-yl)benzoic acid is sourced from PubChem (CID 23735765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).