(Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide

C27H20N6O2 — CID 135558018

About (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide

(Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide (PubChem CID 135558018) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
• PubChem CID: 135558018
• Molecular Formula: C27H20N6O2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.16
• IUPAC Name: (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
• SMILES: O=C(Nc1cccnc1)C(/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)=C(/O)c1ccccc1
• InChI: InChI=1S/C27H20N6O2/c34-25(18-7-2-1-3-8-18)24(27(35)29-21-9-6-16-28-17-21)33-32-20-14-12-19(13-15-20)26-30-22-10-4-5-11-23(22)31-26/h1-17,34H,(H,29,35)(H,30,31)/b25-24-,33-32+
• InChIKey: DDEYGMJYKBLQHA-OJFKOJBMSA-N
• XLogP: 6.27
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?

The IUPAC name of (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide (CID 135558018) is (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide is O=C(Nc1cccnc1)C(/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)=C(/O)c1ccccc1.

What is the InChIKey of (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?

The InChIKey is DDEYGMJYKBLQHA-OJFKOJBMSA-N. The full InChI is InChI=1S/C27H20N6O2/c34-25(18-7-2-1-3-8-18)24(27(35)29-21-9-6-16-28-17-21)33-32-20-14-12-19(13-15-20)26-30-22-10-4-5-11-23(22)31-26/h1-17,34H,(H,29,35)(H,30,31)/b25-24-,33-32+.

What are the key properties of (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide?

(Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide has a molecular weight of 460.50 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 135558018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).