N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C23H20Br2N4O3 — CID 3249604

About N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3249604) has the molecular formula C23H20Br2N4O3 and a molecular weight of 560.25 g/mol. Its IUPAC name is N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3249604
• Molecular Formula: C23H20Br2N4O3
• Molecular Weight: 560.25 g/mol
• Exact Mass: 557.99
• IUPAC Name: N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc(Br)c(Br)o2)cc1
• InChI: InChI=1S/C23H20Br2N4O3/c1-29(2)17-10-8-15(9-11-17)12-20(27-22(30)16-6-4-3-5-7-16)23(31)28-26-14-18-13-19(24)21(25)32-18/h3-14H,1-2H3,(H,27,30)(H,28,31)
• InChIKey: OPYMVOUNKRYWFW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.25
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3249604) is N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc(Br)c(Br)o2)cc1.

What is the InChIKey of N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OPYMVOUNKRYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N4O3/c1-29(2)17-10-8-15(9-11-17)12-20(27-22(30)16-6-4-3-5-7-16)23(31)28-26-14-18-13-19(24)21(25)32-18/h3-14H,1-2H3,(H,27,30)(H,28,31).

What are the key properties of N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 560.25 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3249604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).