ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C24H23Cl2F3N2O5 — CID 44816670

About ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 44816670) has the molecular formula C24H23Cl2F3N2O5 and a molecular weight of 547.36 g/mol. Its IUPAC name is ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 44816670
• Molecular Formula: C24H23Cl2F3N2O5
• Molecular Weight: 547.36 g/mol
• Exact Mass: 546.09
• IUPAC Name: ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CCN(C(=O)C(F)(F)F)C1
• InChI: InChI=1S/C24H23Cl2F3N2O5/c1-3-34-22(32)17-13-31(23(33)24(27,28)29)7-6-16(17)15-4-5-20(30-12-15)35-8-9-36-21-18(25)10-14(2)11-19(21)26/h4-5,10-12H,3,6-9,13H2,1-2H3
• InChIKey: FWNYTJWNVFDEOC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 44816670) is ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CCN(C(=O)C(F)(F)F)C1.

What is the InChIKey of ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is FWNYTJWNVFDEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O5/c1-3-34-22(32)17-13-31(23(33)24(27,28)29)7-6-16(17)15-4-5-20(30-12-15)35-8-9-36-21-18(25)10-14(2)11-19(21)26/h4-5,10-12H,3,6-9,13H2,1-2H3.

What are the key properties of ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 547.36 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 44816670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).