[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C32H25Cl2N3O6 — CID 126225417

About [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126225417) has the molecular formula C32H25Cl2N3O6 and a molecular weight of 618.47 g/mol. Its IUPAC name is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126225417
• Molecular Formula: C32H25Cl2N3O6
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.11
• IUPAC Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: COc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C32H25Cl2N3O6/c1-41-27-14-12-24(34)18-26(27)32(40)36-25-5-3-4-22(17-25)31(39)37-35-19-21-8-13-28(29(16-21)42-2)43-30(38)15-9-20-6-10-23(33)11-7-20/h3-19H,1-2H3,(H,36,40)(H,37,39)/b15-9+,35-19?
• InChIKey: OLYPELQJDLUXNI-CIXMRZNASA-N
• XLogP: 6.65
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	6.65
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 [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126225417) is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.

What is the InChIKey of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is OLYPELQJDLUXNI-CIXMRZNASA-N. The full InChI is InChI=1S/C32H25Cl2N3O6/c1-41-27-14-12-24(34)18-26(27)32(40)36-25-5-3-4-22(17-25)31(39)37-35-19-21-8-13-28(29(16-21)42-2)43-30(38)15-9-20-6-10-23(33)11-7-20/h3-19H,1-2H3,(H,36,40)(H,37,39)/b15-9+,35-19?.

What are the key properties of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 618.47 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126225417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).