4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid

C18H14Br2O5 — CID 22228618

IUPAC4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1cc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)ccc1O
InChIInChI=1S/C18H14Br2O5/c1-8(2)10-5-9(3-4-13(10)21)24-17-12(19)7-14-11(16(17)20)6-15(25-14)18(22)23/h3-8,21H,1-2H3,(H,22,23)
InChIKeyVYQVOAZEEZYHRP-UHFFFAOYSA-N
MW470.11 g/mol
LogP6.28
Rot. Bonds4

About 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid

4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 22228618) has the molecular formula C18H14Br2O5 and a molecular weight of 470.11 g/mol. Its IUPAC name is 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
PubChem CID22228618
Molecular FormulaC18H14Br2O5
Molecular Weight470.11 g/mol
Exact Mass467.92
IUPAC Name4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1cc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)ccc1O
InChIInChI=1S/C18H14Br2O5/c1-8(2)10-5-9(3-4-13(10)21)24-17-12(19)7-14-11(16(17)20)6-15(25-14)18(22)23/h3-8,21H,1-2H3,(H,22,23)
InChIKeyVYQVOAZEEZYHRP-UHFFFAOYSA-N
XLogP6.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.11
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid (CID 22228618) is 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid is CC(C)c1cc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)ccc1O.
What is the InChIKey of 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is VYQVOAZEEZYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O5/c1-8(2)10-5-9(3-4-13(10)21)24-17-12(19)7-14-11(16(17)20)6-15(25-14)18(22)23/h3-8,21H,1-2H3,(H,22,23).
What are the key properties of 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 470.11 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-5-(4-hydroxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 22228618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).