4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C23H19Cl3N4O5 — CID 3540108

About 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3540108) has the molecular formula C23H19Cl3N4O5 and a molecular weight of 537.79 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3540108
• Molecular Formula: C23H19Cl3N4O5
• Molecular Weight: 537.79 g/mol
• Exact Mass: 536.04
• IUPAC Name: 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C23H19Cl3N4O5/c1-12(2)21(28-22(31)13-3-5-14(24)6-4-13)23(32)29-27-11-15-7-8-20(35-15)16-9-18(26)19(30(33)34)10-17(16)25/h3-12,21H,1-2H3,(H,28,31)(H,29,32)
• InChIKey: ZSMDPWYAUKZILU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3540108) is 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is ZSMDPWYAUKZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O5/c1-12(2)21(28-22(31)13-3-5-14(24)6-4-13)23(32)29-27-11-15-7-8-20(35-15)16-9-18(26)19(30(33)34)10-17(16)25/h3-12,21H,1-2H3,(H,28,31)(H,29,32).

What are the key properties of 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 537.79 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).