N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C24H22BrCl2N3O3 — CID 126163480

About N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 126163480) has the molecular formula C24H22BrCl2N3O3 and a molecular weight of 551.27 g/mol. Its IUPAC name is N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 126163480
• Molecular Formula: C24H22BrCl2N3O3
• Molecular Weight: 551.27 g/mol
• Exact Mass: 549.02
• IUPAC Name: N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• SMILES: Cc1ccc(-c2ccc(/C=N\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)o2)c(Br)c1
• InChI: InChI=1S/C24H22BrCl2N3O3/c1-13(2)22(29-23(31)18-8-5-15(26)11-20(18)27)24(32)30-28-12-16-6-9-21(33-16)17-7-4-14(3)10-19(17)25/h4-13,22H,1-3H3,(H,29,31)(H,30,32)/b28-12-/t22-/m1/s1
• InChIKey: QIADIQXPSWITFZ-HRVUXXLOSA-N
• XLogP: 6.23
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.27
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 126163480) is N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is Cc1ccc(-c2ccc(/C=N\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)o2)c(Br)c1.

What is the InChIKey of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The InChIKey is QIADIQXPSWITFZ-HRVUXXLOSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O3/c1-13(2)22(29-23(31)18-8-5-15(26)11-20(18)27)24(32)30-28-12-16-6-9-21(33-16)17-7-4-14(3)10-19(17)25/h4-13,22H,1-3H3,(H,29,31)(H,30,32)/b28-12-/t22-/m1/s1.

What are the key properties of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 551.27 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126163480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).