N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

C24H24I4N2O3 — CID 130421660

About N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 130421660) has the molecular formula C24H24I4N2O3 and a molecular weight of 896.08 g/mol. Its IUPAC name is N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 130421660
• Molecular Formula: C24H24I4N2O3
• Molecular Weight: 896.08 g/mol
• Exact Mass: 895.80
• IUPAC Name: N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
• SMILES: CC(C)(c1cc(C(C)(C)C(I)I)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(I)I
• InChI: InChI=1S/C24H24I4N2O3/c1-23(2,21(25)26)14-9-15(24(3,4)22(27)28)18(31)10-17(14)30-20(33)13-11-29-16-8-6-5-7-12(16)19(13)32/h5-11,21-22,31H,1-4H3,(H,29,32)(H,30,33)
• InChIKey: STYICOXNKDIHAK-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.08
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 130421660) is N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is CC(C)(c1cc(C(C)(C)C(I)I)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(I)I.

What is the InChIKey of N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is STYICOXNKDIHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24I4N2O3/c1-23(2,21(25)26)14-9-15(24(3,4)22(27)28)18(31)10-17(14)30-20(33)13-11-29-16-8-6-5-7-12(16)19(13)32/h5-11,21-22,31H,1-4H3,(H,29,32)(H,30,33).

What are the key properties of N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 896.08 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 130421660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).