[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

C40H33N3O9 — CID 126012969

About [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126012969) has the molecular formula C40H33N3O9 and a molecular weight of 699.72 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126012969
• Molecular Formula: C40H33N3O9
• Molecular Weight: 699.72 g/mol
• Exact Mass: 699.22
• IUPAC Name: [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C40H33N3O9/c1-48-34-23-30(24-35(49-2)37(34)50-3)40(47)52-32-15-9-7-11-26(32)19-22-36(44)51-33-16-10-8-14-29(33)25-41-43-39(46)28-17-20-31(21-18-28)42-38(45)27-12-5-4-6-13-27/h4-25H,1-3H3,(H,42,45)(H,43,46)/b22-19+,41-25+
• InChIKey: NIMHMTMBKPGCCX-ZLLQOKORSA-N
• XLogP: 6.57
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126012969) is [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1OC.

What is the InChIKey of [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is NIMHMTMBKPGCCX-ZLLQOKORSA-N. The full InChI is InChI=1S/C40H33N3O9/c1-48-34-23-30(24-35(49-2)37(34)50-3)40(47)52-32-15-9-7-11-26(32)19-22-36(44)51-33-16-10-8-14-29(33)25-41-43-39(46)28-17-20-31(21-18-28)42-38(45)27-12-5-4-6-13-27/h4-25H,1-3H3,(H,42,45)(H,43,46)/b22-19+,41-25+.

What are the key properties of [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 699.72 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).