[2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C30H22ClN3O4 — CID 126003248

About [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126003248) has the molecular formula C30H22ClN3O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126003248
• Molecular Formula: C30H22ClN3O4
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.13
• IUPAC Name: [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)N/N=C\c1ccccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H22ClN3O4/c31-24-17-15-22(16-18-24)30(37)38-27-13-7-4-10-23(27)20-32-34-29(36)25-11-5-6-12-26(25)33-28(35)19-14-21-8-2-1-3-9-21/h1-20H,(H,33,35)(H,34,36)/b19-14+,32-20-
• InChIKey: JLQSONPGCJITDF-QQMURXAZSA-N
• XLogP: 5.97
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126003248) is [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)N/N=C\c1ccccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is JLQSONPGCJITDF-QQMURXAZSA-N. The full InChI is InChI=1S/C30H22ClN3O4/c31-24-17-15-22(16-18-24)30(37)38-27-13-7-4-10-23(27)20-32-34-29(36)25-11-5-6-12-26(25)33-28(35)19-14-21-8-2-1-3-9-21/h1-20H,(H,33,35)(H,34,36)/b19-14+,32-20-.

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

[2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 523.98 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126003248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).