N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C21H16IN3O3 — CID 4695651

About N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 4695651) has the molecular formula C21H16IN3O3 and a molecular weight of 485.28 g/mol. Its IUPAC name is N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 4695651
• Molecular Formula: C21H16IN3O3
• Molecular Weight: 485.28 g/mol
• Exact Mass: 485.02
• IUPAC Name: N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1ccc(I)o1)C(=Cc1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H16IN3O3/c22-19-12-11-17(28-19)14-23-25-21(27)18(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-14H,(H,24,26)(H,25,27)
• InChIKey: NRNXHGYERHMZIY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.28
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 4695651) is N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(I)o1)C(=Cc1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is NRNXHGYERHMZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O3/c22-19-12-11-17(28-19)14-23-25-21(27)18(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-14H,(H,24,26)(H,25,27).

What are the key properties of N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 485.28 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4695651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).