3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one

C17H16O4 — CID 71813885

IUPAC3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one
SMILESCC(C)c1cc(O)c(C2OC(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C17H16O4/c1-9(2)10-7-13(18)15(14(19)8-10)16-11-5-3-4-6-12(11)17(20)21-16/h3-9,16,18-19H,1-2H3
InChIKeyXWIJOEFVQJEMGE-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.48
Rot. Bonds2

About 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one

3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one (PubChem CID 71813885) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one
PubChem CID71813885
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one
SMILESCC(C)c1cc(O)c(C2OC(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C17H16O4/c1-9(2)10-7-13(18)15(14(19)8-10)16-11-5-3-4-6-12(11)17(20)21-16/h3-9,16,18-19H,1-2H3
InChIKeyXWIJOEFVQJEMGE-UHFFFAOYSA-N
XLogP3.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one (CID 71813885) is 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one is CC(C)c1cc(O)c(C2OC(=O)c3ccccc32)c(O)c1.
What is the InChIKey of 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one?
The InChIKey is XWIJOEFVQJEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-9(2)10-7-13(18)15(14(19)8-10)16-11-5-3-4-6-12(11)17(20)21-16/h3-9,16,18-19H,1-2H3.
What are the key properties of 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one?
3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one has a molecular weight of 284.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 71813885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).