2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C19H19Br2N3O4 — CID 135683663

About 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 135683663) has the molecular formula C19H19Br2N3O4 and a molecular weight of 513.19 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 135683663
• Molecular Formula: C19H19Br2N3O4
• Molecular Weight: 513.19 g/mol
• Exact Mass: 510.97
• IUPAC Name: 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)C(C)NC(=O)c2ccccc2Br)cc(Br)c1O
• InChI: InChI=1S/C19H19Br2N3O4/c1-3-28-16-9-12(8-15(21)17(16)25)10-22-24-18(26)11(2)23-19(27)13-6-4-5-7-14(13)20/h4-11,25H,3H2,1-2H3,(H,23,27)(H,24,26)/b22-10+
• InChIKey: FQZPNTJLIISYOD-LSHDLFTRSA-N
• XLogP: 3.58
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.19
LogP ≤ 5	3.58
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 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 135683663) is 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

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

The canonical SMILES for 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CCOc1cc(/C=N/NC(=O)C(C)NC(=O)c2ccccc2Br)cc(Br)c1O.

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

The InChIKey is FQZPNTJLIISYOD-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19Br2N3O4/c1-3-28-16-9-12(8-15(21)17(16)25)10-22-24-18(26)11(2)23-19(27)13-6-4-5-7-14(13)20/h4-11,25H,3H2,1-2H3,(H,23,27)(H,24,26)/b22-10+.

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

2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 513.19 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 135683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).