5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid

C20H20O4 — CID 11962643

IUPAC5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(-c2cc3ccccc3o2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H20O4/c1-11-13(16-9-12-7-5-6-8-15(12)24-16)10-14(20(2,3)4)18(21)17(11)19(22)23/h5-10,21H,1-4H3,(H,22,23)
InChIKeyQQWNDTMFMHQBFC-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.11
Rot. Bonds2

About 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid

5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (PubChem CID 11962643) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
PubChem CID11962643
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(-c2cc3ccccc3o2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H20O4/c1-11-13(16-9-12-7-5-6-8-15(12)24-16)10-14(20(2,3)4)18(21)17(11)19(22)23/h5-10,21H,1-4H3,(H,22,23)
InChIKeyQQWNDTMFMHQBFC-UHFFFAOYSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (CID 11962643) is 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is Cc1c(-c2cc3ccccc3o2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The InChIKey is QQWNDTMFMHQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-11-13(16-9-12-7-5-6-8-15(12)24-16)10-14(20(2,3)4)18(21)17(11)19(22)23/h5-10,21H,1-4H3,(H,22,23).
What are the key properties of 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid has a molecular weight of 324.38 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 11962643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).