[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C27H19Cl2N3O4 — CID 6009518

About [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 6009518) has the molecular formula C27H19Cl2N3O4 and a molecular weight of 520.37 g/mol. Its IUPAC name is [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
• PubChem CID: 6009518
• Molecular Formula: C27H19Cl2N3O4
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.08
• IUPAC Name: [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C27H19Cl2N3O4/c1-16-5-4-7-18(13-16)27(35)36-24-12-9-17-6-2-3-8-20(17)21(24)15-30-32-26(34)25(33)31-19-10-11-22(28)23(29)14-19/h2-15H,1H3,(H,31,33)(H,32,34)/b30-15-
• InChIKey: IUSJKPSWXSORIQ-MNDYBZJGSA-N
• XLogP: 5.76
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The IUPAC name of [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 6009518) is [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

What is the SMILES notation for [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The canonical SMILES for [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

The InChIKey is IUSJKPSWXSORIQ-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H19Cl2N3O4/c1-16-5-4-7-18(13-16)27(35)36-24-12-9-17-6-2-3-8-20(17)21(24)15-30-32-26(34)25(33)31-19-10-11-22(28)23(29)14-19/h2-15H,1H3,(H,31,33)(H,32,34)/b30-15-.

What are the key properties of [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?

[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 520.37 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 6009518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).