N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C21H15Br2N3O3 — CID 5335415

About N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 5335415) has the molecular formula C21H15Br2N3O3 and a molecular weight of 517.18 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 5335415
• Molecular Formula: C21H15Br2N3O3
• Molecular Weight: 517.18 g/mol
• Exact Mass: 514.95
• IUPAC Name: N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(N/N=C/c1cc(Br)c(Br)o1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H15Br2N3O3/c22-17-12-16(29-19(17)23)13-24-26-21(28)18(11-14-7-3-1-4-8-14)25-20(27)15-9-5-2-6-10-15/h1-13H,(H,25,27)(H,26,28)/b18-11-,24-13+
• InChIKey: QLZSGCQKUQESNO-CECYVXGQSA-N
• XLogP: 4.73
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.18
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 5335415) is N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N/N=C/c1cc(Br)c(Br)o1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is QLZSGCQKUQESNO-CECYVXGQSA-N. The full InChI is InChI=1S/C21H15Br2N3O3/c22-17-12-16(29-19(17)23)13-24-26-21(28)18(11-14-7-3-1-4-8-14)25-20(27)15-9-5-2-6-10-15/h1-13H,(H,25,27)(H,26,28)/b18-11-,24-13+.

What are the key properties of N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 517.18 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5335415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).