3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide

C28H20N4O5 — CID 136714418

About 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide

3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide (PubChem CID 136714418) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
• PubChem CID: 136714418
• Molecular Formula: C28H20N4O5
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.14
• IUPAC Name: 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
• SMILES: COc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc4ccccc34)cc3ccccc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H20N4O5/c1-37-19-13-14-24(25(16-19)32(35)36)30-31-26-21-11-5-3-8-18(21)15-22(27(26)33)28(34)29-23-12-6-9-17-7-2-4-10-20(17)23/h2-16,33H,1H3,(H,29,34)/b31-30+
• InChIKey: YBPFEQXSPBPWRF-NVQSTNCTSA-N
• XLogP: 7.28
• TPSA: 126.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide?

The IUPAC name of 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide (CID 136714418) is 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide.

What is the SMILES notation for 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide?

The canonical SMILES for 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide is COc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc4ccccc34)cc3ccccc23)c([N+](=O)[O-])c1.

What is the InChIKey of 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide?

The InChIKey is YBPFEQXSPBPWRF-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H20N4O5/c1-37-19-13-14-24(25(16-19)32(35)36)30-31-26-21-11-5-3-8-18(21)15-22(27(26)33)28(34)29-23-12-6-9-17-7-2-4-10-20(17)23/h2-16,33H,1H3,(H,29,34)/b31-30+.

What are the key properties of 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide?

3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 136714418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).