ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C25H28ClNO3 — CID 139787638

About ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 139787638) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 139787638
• Molecular Formula: C25H28ClNO3
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.18
• IUPAC Name: ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=CCCN(CCOC=C(c2ccccc2C)c2ccccc2Cl)C1
• InChI: InChI=1S/C25H28ClNO3/c1-3-30-25(28)20-10-8-14-27(17-20)15-16-29-18-23(21-11-5-4-9-19(21)2)22-12-6-7-13-24(22)26/h4-7,9-13,18H,3,8,14-17H2,1-2H3
• InChIKey: VQWYVKITRBXNEW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 139787638) is ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCCN(CCOC=C(c2ccccc2C)c2ccccc2Cl)C1.

What is the InChIKey of ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is VQWYVKITRBXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-3-30-25(28)20-10-8-14-27(17-20)15-16-29-18-23(21-11-5-4-9-19(21)2)22-12-6-7-13-24(22)26/h4-7,9-13,18H,3,8,14-17H2,1-2H3.

What are the key properties of ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 139787638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).