3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide

C19H14Br2INO4 — CID 43866247

About 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide

3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide (PubChem CID 43866247) has the molecular formula C19H14Br2INO4 and a molecular weight of 607.04 g/mol. Its IUPAC name is 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide
• PubChem CID: 43866247
• Molecular Formula: C19H14Br2INO4
• Molecular Weight: 607.04 g/mol
• Exact Mass: 604.83
• IUPAC Name: 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide
• SMILES: COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(Br)cc(Br)c1I
• InChI: InChI=1S/C19H14Br2INO4/c1-26-17-4-2-10(16-5-3-12(9-24)27-16)6-15(17)23-19(25)13-7-11(20)8-14(21)18(13)22/h2-8,24H,9H2,1H3,(H,23,25)
• InChIKey: RQUNAXDCORCRSZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 71.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide?

The IUPAC name of 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide (CID 43866247) is 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide.

What is the SMILES notation for 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide?

The canonical SMILES for 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide is COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(Br)cc(Br)c1I.

What is the InChIKey of 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide?

The InChIKey is RQUNAXDCORCRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2INO4/c1-26-17-4-2-10(16-5-3-12(9-24)27-16)6-15(17)23-19(25)13-7-11(20)8-14(21)18(13)22/h2-8,24H,9H2,1H3,(H,23,25).

What are the key properties of 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide?

3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide has a molecular weight of 607.04 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2-iodobenzamide is sourced from PubChem (CID 43866247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).