[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C29H21BrCl2N2O5 — CID 51061742

About [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 51061742) has the molecular formula C29H21BrCl2N2O5 and a molecular weight of 628.31 g/mol. Its IUPAC name is [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
• PubChem CID: 51061742
• Molecular Formula: C29H21BrCl2N2O5
• Molecular Weight: 628.31 g/mol
• Exact Mass: 626.00
• IUPAC Name: [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)ccc1OC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C29H21BrCl2N2O5/c1-37-27-13-18(5-12-26(27)39-29(36)20-3-2-4-22(30)14-20)16-33-34-28(35)19-7-10-24(11-8-19)38-17-21-6-9-23(31)15-25(21)32/h2-16H,17H2,1H3,(H,34,35)/b33-16+
• InChIKey: DEBDWEIEENKVDF-MHDJOFBISA-N
• XLogP: 7.33
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.31
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?

The IUPAC name of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 51061742) is [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

What is the SMILES notation for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?

The canonical SMILES for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)ccc1OC(=O)c1cccc(Br)c1.

What is the InChIKey of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?

The InChIKey is DEBDWEIEENKVDF-MHDJOFBISA-N. The full InChI is InChI=1S/C29H21BrCl2N2O5/c1-37-27-13-18(5-12-26(27)39-29(36)20-3-2-4-22(30)14-20)16-33-34-28(35)19-7-10-24(11-8-19)38-17-21-6-9-23(31)15-25(21)32/h2-16H,17H2,1H3,(H,34,35)/b33-16+.

What are the key properties of [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?

[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 628.31 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 51061742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).