[4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C33H28BrN3O7 — CID 126006106

About [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126006106) has the molecular formula C33H28BrN3O7 and a molecular weight of 658.51 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126006106
• Molecular Formula: C33H28BrN3O7
• Molecular Weight: 658.51 g/mol
• Exact Mass: 657.11
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccccc2NC(=O)/C=C/c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C33H28BrN3O7/c1-41-28-18-22(19-29(42-2)31(28)43-3)33(40)44-27-15-14-24(34)17-23(27)20-35-37-32(39)25-11-7-8-12-26(25)36-30(38)16-13-21-9-5-4-6-10-21/h4-20H,1-3H3,(H,36,38)(H,37,39)/b16-13+,35-20-
• InChIKey: DAOAKTVDDKASIL-JZHIGWIISA-N
• XLogP: 6.11
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126006106) is [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccccc2NC(=O)/C=C/c2ccccc2)cc(OC)c1OC.

What is the InChIKey of [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is DAOAKTVDDKASIL-JZHIGWIISA-N. The full InChI is InChI=1S/C33H28BrN3O7/c1-41-28-18-22(19-29(42-2)31(28)43-3)33(40)44-27-15-14-24(34)17-23(27)20-35-37-32(39)25-11-7-8-12-26(25)36-30(38)16-13-21-9-5-4-6-10-21/h4-20H,1-3H3,(H,36,38)(H,37,39)/b16-13+,35-20-.

What are the key properties of [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 658.51 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).