N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H19ClN4O5 — CID 4307782

About N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4307782) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4307782
• Molecular Formula: C27H19ClN4O5
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H19ClN4O5/c28-21-10-8-19(9-11-21)25-15-14-23(37-25)17-29-31-27(34)24(30-26(33)20-4-2-1-3-5-20)16-18-6-12-22(13-7-18)32(35)36/h1-17H,(H,30,33)(H,31,34)
• InChIKey: RTAHZMDDKRIJOR-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 4307782) is N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RTAHZMDDKRIJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O5/c28-21-10-8-19(9-11-21)25-15-14-23(37-25)17-29-31-27(34)24(30-26(33)20-4-2-1-3-5-20)16-18-6-12-22(13-7-18)32(35)36/h1-17H,(H,30,33)(H,31,34).

What are the key properties of N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 514.93 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4307782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).