N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C25H22BrN3O4 — CID 137206909

About N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 137206909) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 137206909
• Molecular Formula: C25H22BrN3O4
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.08
• IUPAC Name: N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CCOc1cc(Br)cc(C=NNC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1O
• InChI: InChI=1S/C25H22BrN3O4/c1-2-33-22-15-20(26)14-19(23(22)30)16-27-29-25(32)21(13-17-9-5-3-6-10-17)28-24(31)18-11-7-4-8-12-18/h3-16,30H,2H2,1H3,(H,28,31)(H,29,32)/b21-13-,27-16?
• InChIKey: LDLQUUJSJJYUHN-CGVQZEPTSA-N
• XLogP: 4.47
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 137206909) is N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCOc1cc(Br)cc(C=NNC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1O.

What is the InChIKey of N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is LDLQUUJSJJYUHN-CGVQZEPTSA-N. The full InChI is InChI=1S/C25H22BrN3O4/c1-2-33-22-15-20(26)14-19(23(22)30)16-27-29-25(32)21(13-17-9-5-3-6-10-17)28-24(31)18-11-7-4-8-12-18/h3-16,30H,2H2,1H3,(H,28,31)(H,29,32)/b21-13-,27-16?.

What are the key properties of N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 508.37 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137206909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).