ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate

C24H18Cl3N5O5 — CID 166060533

About ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate

ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate (PubChem CID 166060533) has the molecular formula C24H18Cl3N5O5 and a molecular weight of 562.80 g/mol. Its IUPAC name is ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
• PubChem CID: 166060533
• Molecular Formula: C24H18Cl3N5O5
• Molecular Weight: 562.80 g/mol
• Exact Mass: 561.04
• IUPAC Name: ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
• SMILES: CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cc(Cl)c(=O)n(Cc3ccccc3)c2)c(Cl)c1
• InChI: InChI=1S/C24H18Cl3N5O5/c1-2-36-24(35)29-22(33)20(11-28)31-30-15-8-17(25)21(18(26)9-15)37-16-10-19(27)23(34)32(13-16)12-14-6-4-3-5-7-14/h3-10,13,30H,2,12H2,1H3,(H,29,33,35)
• InChIKey: OVNFGPNVBWETCQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 134.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?

The IUPAC name of ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate (CID 166060533) is ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate.

What is the SMILES notation for ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?

The canonical SMILES for ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cc(Cl)c(=O)n(Cc3ccccc3)c2)c(Cl)c1.

What is the InChIKey of ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?

The InChIKey is OVNFGPNVBWETCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O5/c1-2-36-24(35)29-22(33)20(11-28)31-30-15-8-17(25)21(18(26)9-15)37-16-10-19(27)23(34)32(13-16)12-14-6-4-3-5-7-14/h3-10,13,30H,2,12H2,1H3,(H,29,33,35).

What are the key properties of ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate?

ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate has a molecular weight of 562.80 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate is sourced from PubChem (CID 166060533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).