[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

C27H25Cl2N3O6 — CID 3727933

About [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate

[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 3727933) has the molecular formula C27H25Cl2N3O6 and a molecular weight of 558.42 g/mol. Its IUPAC name is [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
• PubChem CID: 3727933
• Molecular Formula: C27H25Cl2N3O6
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.11
• IUPAC Name: [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OC)cc1
• InChI: InChI=1S/C27H25Cl2N3O6/c1-3-4-14-37-19-11-9-18(10-12-19)27(35)38-22-13-8-17(15-23(22)36-2)16-30-32-26(34)25(33)31-21-7-5-6-20(28)24(21)29/h5-13,15-16H,3-4,14H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: HKULSAPFJGWCMP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The IUPAC name of [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 3727933) is [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

What is the SMILES notation for [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The canonical SMILES for [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OC)cc1.

What is the InChIKey of [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

The InChIKey is HKULSAPFJGWCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O6/c1-3-4-14-37-19-11-9-18(10-12-19)27(35)38-22-13-8-17(15-23(22)36-2)16-30-32-26(34)25(33)31-21-7-5-6-20(28)24(21)29/h5-13,15-16H,3-4,14H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?

[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 558.42 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 3727933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).