[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C32H22Cl2N2O4 — CID 51061902

About [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 51061902) has the molecular formula C32H22Cl2N2O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

• Compound Name: [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
• PubChem CID: 51061902
• Molecular Formula: C32H22Cl2N2O4
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.10
• IUPAC Name: [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
• SMILES: O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C32H22Cl2N2O4/c33-25-14-10-24(29(34)18-25)20-39-26-15-11-22(12-16-26)31(37)36-35-19-28-27-9-5-4-6-21(27)13-17-30(28)40-32(38)23-7-2-1-3-8-23/h1-19H,20H2,(H,36,37)/b35-19+
• InChIKey: IQUXIIGGEMHZOZ-XZYGTATASA-N
• XLogP: 7.71
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The IUPAC name of [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 51061902) is [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

What is the SMILES notation for [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The canonical SMILES for [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The InChIKey is IQUXIIGGEMHZOZ-XZYGTATASA-N. The full InChI is InChI=1S/C32H22Cl2N2O4/c33-25-14-10-24(29(34)18-25)20-39-26-15-11-22(12-16-26)31(37)36-35-19-28-27-9-5-4-6-21(27)13-17-30(28)40-32(38)23-7-2-1-3-8-23/h1-19H,20H2,(H,36,37)/b35-19+.

What are the key properties of [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 569.44 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 51061902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).