4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

C23H21BrClN3O4 — CID 3997287

About 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (PubChem CID 3997287) has the molecular formula C23H21BrClN3O4 and a molecular weight of 518.80 g/mol. Its IUPAC name is 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
• PubChem CID: 3997287
• Molecular Formula: C23H21BrClN3O4
• Molecular Weight: 518.80 g/mol
• Exact Mass: 517.04
• IUPAC Name: 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)COc1ccc2ccccc2c1Br
• InChI: InChI=1S/C23H21BrClN3O4/c1-14-17(25)7-4-8-18(14)26-20(29)11-12-21(30)27-28-22(31)13-32-19-10-9-15-5-2-3-6-16(15)23(19)24/h2-10H,11-13H2,1H3,(H,26,29)(H,27,30)(H,28,31)
• InChIKey: KGGQEQSIOULWFT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.80
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?

The IUPAC name of 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (CID 3997287) is 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

What is the SMILES notation for 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?

The canonical SMILES for 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)COc1ccc2ccccc2c1Br.

What is the InChIKey of 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?

The InChIKey is KGGQEQSIOULWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O4/c1-14-17(25)7-4-8-18(14)26-20(29)11-12-21(30)27-28-22(31)13-32-19-10-9-15-5-2-3-6-16(15)23(19)24/h2-10H,11-13H2,1H3,(H,26,29)(H,27,30)(H,28,31).

What are the key properties of 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?

4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide has a molecular weight of 518.80 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3997287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).