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

C19H16Br2O5 — CID 22228616

IUPAC4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)cc1C(C)C
InChIInChI=1S/C19H16Br2O5/c1-9(2)11-6-10(4-5-14(11)24-3)25-18-13(20)8-15-12(17(18)21)7-16(26-15)19(22)23/h4-9H,1-3H3,(H,22,23)
InChIKeySDAAEVHXLRPRFF-UHFFFAOYSA-N
MW484.14 g/mol
LogP6.58
Rot. Bonds5

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

4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 22228616) has the molecular formula C19H16Br2O5 and a molecular weight of 484.14 g/mol. Its IUPAC name is 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
PubChem CID22228616
Molecular FormulaC19H16Br2O5
Molecular Weight484.14 g/mol
Exact Mass481.94
IUPAC Name4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)cc1C(C)C
InChIInChI=1S/C19H16Br2O5/c1-9(2)11-6-10(4-5-14(11)24-3)25-18-13(20)8-15-12(17(18)21)7-16(26-15)19(22)23/h4-9H,1-3H3,(H,22,23)
InChIKeySDAAEVHXLRPRFF-UHFFFAOYSA-N
XLogP6.58
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.14
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid (CID 22228616) is 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid is COc1ccc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)cc1C(C)C.
What is the InChIKey of 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is SDAAEVHXLRPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O5/c1-9(2)11-6-10(4-5-14(11)24-3)25-18-13(20)8-15-12(17(18)21)7-16(26-15)19(22)23/h4-9H,1-3H3,(H,22,23).
What are the key properties of 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid?
4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 484.14 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-5-(4-methoxy-3-propan-2-ylphenoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 22228616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).