N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C23H19IN4O5 — CID 137127393

About N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 137127393) has the molecular formula C23H19IN4O5 and a molecular weight of 558.33 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 137127393
• Molecular Formula: C23H19IN4O5
• Molecular Weight: 558.33 g/mol
• Exact Mass: 558.04
• IUPAC Name: N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• SMILES: O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1cc(I)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H19IN4O5/c24-18-11-15(12-20(22(18)30)28(32)33)14-25-27-21(29)13-19(16-7-3-1-4-8-16)26-23(31)17-9-5-2-6-10-17/h1-12,14,19,30H,13H2,(H,26,31)(H,27,29)/b25-14-/t19-/m0/s1
• InChIKey: FMKNPQQNIZCLDK-ILRHRSLTSA-N
• XLogP: 3.92
• TPSA: 133.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.33
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 137127393) is N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The canonical SMILES for N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1cc(I)c(O)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The InChIKey is FMKNPQQNIZCLDK-ILRHRSLTSA-N. The full InChI is InChI=1S/C23H19IN4O5/c24-18-11-15(12-20(22(18)30)28(32)33)14-25-27-21(29)13-19(16-7-3-1-4-8-16)26-23(31)17-9-5-2-6-10-17/h1-12,14,19,30H,13H2,(H,26,31)(H,27,29)/b25-14-/t19-/m0/s1.

What are the key properties of N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 558.33 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 137127393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).