N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C26H21Br2N3O3 — CID 5342136

About N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 5342136) has the molecular formula C26H21Br2N3O3 and a molecular weight of 583.28 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 5342136
• Molecular Formula: C26H21Br2N3O3
• Molecular Weight: 583.28 g/mol
• Exact Mass: 580.99
• IUPAC Name: N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: COc1c(Br)cc(Br)cc1/C=N/NC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C26H21Br2N3O3/c1-34-24-20(15-21(27)16-22(24)28)17-29-31-26(33)23(14-8-11-18-9-4-2-5-10-18)30-25(32)19-12-6-3-7-13-19/h2-17H,1H3,(H,30,32)(H,31,33)/b11-8+,23-14-,29-17+
• InChIKey: GJWFFYVLNIVRHJ-PPYKOXEJSA-N
• XLogP: 5.70
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.28
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 5342136) is N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

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

The canonical SMILES for N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is COc1c(Br)cc(Br)cc1/C=N/NC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1.

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

The InChIKey is GJWFFYVLNIVRHJ-PPYKOXEJSA-N. The full InChI is InChI=1S/C26H21Br2N3O3/c1-34-24-20(15-21(27)16-22(24)28)17-29-31-26(33)23(14-8-11-18-9-4-2-5-10-18)30-25(32)19-12-6-3-7-13-19/h2-17H,1H3,(H,30,32)(H,31,33)/b11-8+,23-14-,29-17+.

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

N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 583.28 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 5342136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).