[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate

C30H26Cl2N4O4 — CID 164931481

About [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate

[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate (PubChem CID 164931481) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
• PubChem CID: 164931481
• Molecular Formula: C30H26Cl2N4O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.13
• IUPAC Name: [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
• SMILES: Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC/C=C/COC(=O)c1cccnc1Nc1cccc(Cl)c1C
• InChI: InChI=1S/C30H26Cl2N4O4/c1-19-23(31)11-5-13-25(19)35-27-21(9-7-15-33-27)29(37)39-17-3-4-18-40-30(38)22-10-8-16-34-28(22)36-26-14-6-12-24(32)20(26)2/h3-16H,17-18H2,1-2H3,(H,33,35)(H,34,36)/b4-3+
• InChIKey: VXJXCYFKECSIRQ-ONEGZZNKSA-N
• XLogP: 7.46
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate?

The IUPAC name of [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate (CID 164931481) is [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate.

What is the SMILES notation for [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate?

The canonical SMILES for [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate is Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC/C=C/COC(=O)c1cccnc1Nc1cccc(Cl)c1C.

What is the InChIKey of [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate?

The InChIKey is VXJXCYFKECSIRQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c1-19-23(31)11-5-13-25(19)35-27-21(9-7-15-33-27)29(37)39-17-3-4-18-40-30(38)22-10-8-16-34-28(22)36-26-14-6-12-24(32)20(26)2/h3-16H,17-18H2,1-2H3,(H,33,35)(H,34,36)/b4-3+.

What are the key properties of [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate?

[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate has a molecular weight of 577.47 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate is sourced from PubChem (CID 164931481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).