N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C21H22BrCl2N3O4 — CID 135715707

About N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 135715707) has the molecular formula C21H22BrCl2N3O4 and a molecular weight of 531.23 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 135715707
• Molecular Formula: C21H22BrCl2N3O4
• Molecular Weight: 531.23 g/mol
• Exact Mass: 529.02
• IUPAC Name: N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• SMILES: CCOc1cc(/C=N/NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc(Br)c1O
• InChI: InChI=1S/C21H22BrCl2N3O4/c1-4-31-17-8-12(7-15(22)19(17)28)10-25-27-21(30)18(11(2)3)26-20(29)14-6-5-13(23)9-16(14)24/h5-11,18,28H,4H2,1-3H3,(H,26,29)(H,27,30)/b25-10+
• InChIKey: SEOAHNKSHZRAHC-KIBLKLHPSA-N
• XLogP: 4.76
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.23
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 135715707) is N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CCOc1cc(/C=N/NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc(Br)c1O.

What is the InChIKey of N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The InChIKey is SEOAHNKSHZRAHC-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H22BrCl2N3O4/c1-4-31-17-8-12(7-15(22)19(17)28)10-25-27-21(30)18(11(2)3)26-20(29)14-6-5-13(23)9-16(14)24/h5-11,18,28H,4H2,1-3H3,(H,26,29)(H,27,30)/b25-10+.

What are the key properties of N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 531.23 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 135715707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).