[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

C27H19Cl2N3O5 — CID 6026952

About [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 6026952) has the molecular formula C27H19Cl2N3O5 and a molecular weight of 536.37 g/mol. Its IUPAC name is [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
• PubChem CID: 6026952
• Molecular Formula: C27H19Cl2N3O5
• Molecular Weight: 536.37 g/mol
• Exact Mass: 535.07
• IUPAC Name: [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C27H19Cl2N3O5/c1-36-19-10-6-17(7-11-19)27(35)37-24-13-8-16-4-2-3-5-20(16)21(24)15-30-32-26(34)25(33)31-23-14-18(28)9-12-22(23)29/h2-15H,1H3,(H,31,33)(H,32,34)/b30-15-
• InChIKey: ZBBMFTSSOXNVDP-MNDYBZJGSA-N
• XLogP: 5.46
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.37
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The IUPAC name of [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 6026952) is [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

What is the SMILES notation for [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The canonical SMILES for [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1.

What is the InChIKey of [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

The InChIKey is ZBBMFTSSOXNVDP-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H19Cl2N3O5/c1-36-19-10-6-17(7-11-19)27(35)37-24-13-8-16-4-2-3-5-20(16)21(24)15-30-32-26(34)25(33)31-23-14-18(28)9-12-22(23)29/h2-15H,1H3,(H,31,33)(H,32,34)/b30-15-.

What are the key properties of [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?

[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 536.37 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 6026952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).