2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

C20H16BrIN2O3 — CID 136829443

About 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136829443) has the molecular formula C20H16BrIN2O3 and a molecular weight of 539.17 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 136829443
• Molecular Formula: C20H16BrIN2O3
• Molecular Weight: 539.17 g/mol
• Exact Mass: 537.94
• IUPAC Name: 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2ccc(Br)c3ccccc23)cc(I)c1O
• InChI: InChI=1S/C20H16BrIN2O3/c1-27-18-9-12(8-17(22)20(18)26)11-23-24-19(25)10-13-6-7-16(21)15-5-3-2-4-14(13)15/h2-9,11,26H,10H2,1H3,(H,24,25)/b23-11-
• InChIKey: KQTBHILFVBVUMO-KSEXSDGBSA-N
• XLogP: 4.61
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.17
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (CID 136829443) is 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cc2ccc(Br)c3ccccc23)cc(I)c1O.

What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is KQTBHILFVBVUMO-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H16BrIN2O3/c1-27-18-9-12(8-17(22)20(18)26)11-23-24-19(25)10-13-6-7-16(21)15-5-3-2-4-14(13)15/h2-9,11,26H,10H2,1H3,(H,24,25)/b23-11-.

What are the key properties of 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 539.17 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).