2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C26H24Cl2N4O5 — CID 4030271

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

2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 4030271) has the molecular formula C26H24Cl2N4O5 and a molecular weight of 543.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 4030271
• Molecular Formula: C26H24Cl2N4O5
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.11
• IUPAC Name: 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H24Cl2N4O5/c1-16(2)24(30-25(33)22-12-7-19(27)13-23(22)28)26(34)31-29-14-17-5-10-21(11-6-17)37-15-18-3-8-20(9-4-18)32(35)36/h3-14,16,24H,15H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: LQLMVYJIHSDUMW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	5.39
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 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 4030271) is 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is LQLMVYJIHSDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O5/c1-16(2)24(30-25(33)22-12-7-19(27)13-23(22)28)26(34)31-29-14-17-5-10-21(11-6-17)37-15-18-3-8-20(9-4-18)32(35)36/h3-14,16,24H,15H2,1-2H3,(H,30,33)(H,31,34).

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

2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 543.41 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4030271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).