(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone

C₁₈H₁₄Br₂O₈ — CID 155723305

About (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone

(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone (PubChem CID 155723305) has the molecular formula C₁₈H₁₄Br₂O₈ and a molecular weight of 518.11 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
• PubChem CID: 155723305
• Molecular Formula: C₁₈H₁₄Br₂O₈
• Molecular Weight: 518.11 g/mol
• Exact Mass: 515.91
• IUPAC Name: (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
• SMILES: COc1c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc2c1O
• InChI: InChI=1S/C18H14Br2O8/c1-27-18-15(25)14(24)11-10(9(2-3-21)28-17(11)16(18)26)12(22)6-4-7(19)13(23)8(20)5-6/h4-5,21,23-26H,2-3H2,1H3
• InChIKey: ADLLLXLRHMQPTC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.11
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?

The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone (CID 155723305) is (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone.

What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?

The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone is COc1c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc2c1O.

What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?

The InChIKey is ADLLLXLRHMQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O8/c1-27-18-15(25)14(24)11-10(9(2-3-21)28-17(11)16(18)26)12(22)6-4-7(19)13(23)8(20)5-6/h4-5,21,23-26H,2-3H2,1H3.

What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?

(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone has a molecular weight of 518.11 g/mol, XLogP of 3.55, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 155723305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155723305 — identifiers, structure, computed properties (public domain)

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