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

C25H24IN3O4 — CID 137120742

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

N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 137120742) has the molecular formula C25H24IN3O4 and a molecular weight of 557.39 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 137120742
• Molecular Formula: C25H24IN3O4
• Molecular Weight: 557.39 g/mol
• Exact Mass: 557.08
• IUPAC Name: N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc(I)c1O
• InChI: InChI=1S/C25H24IN3O4/c1-2-33-22-14-17(13-20(26)24(22)31)16-27-29-23(30)15-21(18-9-5-3-6-10-18)28-25(32)19-11-7-4-8-12-19/h3-14,16,21,31H,2,15H2,1H3,(H,28,32)(H,29,30)/b27-16-/t21-/m0/s1
• InChIKey: AEXHVDPFTYQDIU-LBRHQESJSA-N
• XLogP: 4.41
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 137120742) is N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

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

The canonical SMILES for N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is CCOc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc(I)c1O.

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

The InChIKey is AEXHVDPFTYQDIU-LBRHQESJSA-N. The full InChI is InChI=1S/C25H24IN3O4/c1-2-33-22-14-17(13-20(26)24(22)31)16-27-29-23(30)15-21(18-9-5-3-6-10-18)28-25(32)19-11-7-4-8-12-19/h3-14,16,21,31H,2,15H2,1H3,(H,28,32)(H,29,30)/b27-16-/t21-/m0/s1.

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

N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 557.39 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 137120742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).