[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate

C38H27Cl2N3O6 — CID 126021266

About [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate

[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126021266) has the molecular formula C38H27Cl2N3O6 and a molecular weight of 692.56 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126021266
• Molecular Formula: C38H27Cl2N3O6
• Molecular Weight: 692.56 g/mol
• Exact Mass: 691.13
• IUPAC Name: [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
• SMILES: Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)/C=C/c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)cc2)c1
• InChI: InChI=1S/C38H27Cl2N3O6/c1-24-7-6-10-27(21-24)36(45)42-30-17-13-26(14-18-30)37(46)43-41-23-28-9-3-5-12-34(28)48-35(44)20-15-25-8-2-4-11-33(25)49-38(47)31-19-16-29(39)22-32(31)40/h2-23H,1H3,(H,42,45)(H,43,46)/b20-15+,41-23+
• InChIKey: XYTKMFLFRRSPTJ-XNULVYCZSA-N
• XLogP: 8.16
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (CID 126021266) is [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)/C=C/c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)cc2)c1.

What is the InChIKey of [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is XYTKMFLFRRSPTJ-XNULVYCZSA-N. The full InChI is InChI=1S/C38H27Cl2N3O6/c1-24-7-6-10-27(21-24)36(45)42-30-17-13-26(14-18-30)37(46)43-41-23-28-9-3-5-12-34(28)48-35(44)20-15-25-8-2-4-11-33(25)49-38(47)31-19-16-29(39)22-32(31)40/h2-23H,1H3,(H,42,45)(H,43,46)/b20-15+,41-23+.

What are the key properties of [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?

[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 692.56 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126021266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).