[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C42H35N3O9 — CID 126027133

About [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126027133) has the molecular formula C42H35N3O9 and a molecular weight of 725.75 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126027133
• Molecular Formula: C42H35N3O9
• Molecular Weight: 725.75 g/mol
• Exact Mass: 725.24
• IUPAC Name: [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: COc1cc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)/C=C/c3ccccc3OC(=O)/C=C/c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C42H35N3O9/c1-50-36-25-32(26-37(51-2)40(36)52-3)41(48)44-33-21-18-30(19-22-33)42(49)45-43-27-31-14-8-10-16-35(31)54-39(47)24-20-29-13-7-9-15-34(29)53-38(46)23-17-28-11-5-4-6-12-28/h4-27H,1-3H3,(H,44,48)(H,45,49)/b23-17+,24-20+,43-27+
• InChIKey: QKCVPRUEWHNYIZ-AZBGGCCFSA-N
• XLogP: 6.97
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.75
LogP ≤ 5	6.97
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-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126027133) is [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is COc1cc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)/C=C/c3ccccc3OC(=O)/C=C/c3ccccc3)cc2)cc(OC)c1OC.

What is the InChIKey of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is QKCVPRUEWHNYIZ-AZBGGCCFSA-N. The full InChI is InChI=1S/C42H35N3O9/c1-50-36-25-32(26-37(51-2)40(36)52-3)41(48)44-33-21-18-30(19-22-33)42(49)45-43-27-31-14-8-10-16-35(31)54-39(47)24-20-29-13-7-9-15-34(29)53-38(46)23-17-28-11-5-4-6-12-28/h4-27H,1-3H3,(H,44,48)(H,45,49)/b23-17+,24-20+,43-27+.

What are the key properties of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 725.75 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126027133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).