ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate

C25H24ClNO3 — CID 58974058

About ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate

ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974058) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 58974058
• Molecular Formula: C25H24ClNO3
• Molecular Weight: 421.92 g/mol
• Exact Mass: 421.14
• IUPAC Name: ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
• SMILES: C/C=C(\C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)OCC)n1
• InChI: InChI=1S/C25H24ClNO3/c1-4-17(3)16-30-24-14-13-18(26)15-21(24)19-9-6-7-10-20(19)22-11-8-12-23(27-22)25(28)29-5-2/h4,6-15H,5,16H2,1-3H3/b17-4+
• InChIKey: GERVMUSZNHHQJY-HAVNEIBRSA-N
• XLogP: 6.59
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.92
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate (CID 58974058) is ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate is C/C=C(\C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)OCC)n1.

What is the InChIKey of ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate?

The InChIKey is GERVMUSZNHHQJY-HAVNEIBRSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-4-17(3)16-30-24-14-13-18(26)15-21(24)19-9-6-7-10-20(19)22-11-8-12-23(27-22)25(28)29-5-2/h4,6-15H,5,16H2,1-3H3/b17-4+.

What are the key properties of ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate?

ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 421.92 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).