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

C26H21Br2N3O4 — CID 137206929

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

N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 137206929) has the molecular formula C26H21Br2N3O4 and a molecular weight of 599.28 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 137206929
• Molecular Formula: C26H21Br2N3O4
• Molecular Weight: 599.28 g/mol
• Exact Mass: 596.99
• IUPAC Name: N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: COc1c(Br)cc(C=NNC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)c(O)c1Br
• InChI: InChI=1S/C26H21Br2N3O4/c1-35-24-20(27)15-19(23(32)22(24)28)16-29-31-26(34)21(14-8-11-17-9-4-2-5-10-17)30-25(33)18-12-6-3-7-13-18/h2-16,32H,1H3,(H,30,33)(H,31,34)/b11-8+,21-14-,29-16?
• InChIKey: LURLSKZJNIOUIO-SKEZNJBLSA-N
• XLogP: 5.40
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.28
LogP ≤ 5	5.40
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-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 137206929) is N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

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

The canonical SMILES for N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is COc1c(Br)cc(C=NNC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)c(O)c1Br.

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

The InChIKey is LURLSKZJNIOUIO-SKEZNJBLSA-N. The full InChI is InChI=1S/C26H21Br2N3O4/c1-35-24-20(27)15-19(23(32)22(24)28)16-29-31-26(34)21(14-8-11-17-9-4-2-5-10-17)30-25(33)18-12-6-3-7-13-18/h2-16,32H,1H3,(H,30,33)(H,31,34)/b11-8+,21-14-,29-16?.

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

N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 599.28 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 137206929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).