N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C27H24BrN3O4 — CID 135822072

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

N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135822072) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 135822072
• Molecular Formula: C27H24BrN3O4
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: CCOc1cc(Br)cc(/C=N/NC(=O)C(=CC=Cc2ccccc2)NC(=O)c2ccccc2)c1O
• InChI: InChI=1S/C27H24BrN3O4/c1-2-35-24-17-22(28)16-21(25(24)32)18-29-31-27(34)23(15-9-12-19-10-5-3-6-11-19)30-26(33)20-13-7-4-8-14-20/h3-18,32H,2H2,1H3,(H,30,33)(H,31,34)/b12-9?,23-15?,29-18+
• InChIKey: RONGWWOCQJLVJF-DTGDYUMZSA-N
• XLogP: 5.03
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	5.03
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135822072) is N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

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

The canonical SMILES for N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CCOc1cc(Br)cc(/C=N/NC(=O)C(=CC=Cc2ccccc2)NC(=O)c2ccccc2)c1O.

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

The InChIKey is RONGWWOCQJLVJF-DTGDYUMZSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-2-35-24-17-22(28)16-21(25(24)32)18-29-31-27(34)23(15-9-12-19-10-5-3-6-11-19)30-26(33)20-13-7-4-8-14-20/h3-18,32H,2H2,1H3,(H,30,33)(H,31,34)/b12-9?,23-15?,29-18+.

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

N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 534.41 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).