tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H26ClFN2O3 — CID 172835767

About tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 172835767) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 172835767
• Molecular Formula: C23H26ClFN2O3
• Molecular Weight: 432.92 g/mol
• Exact Mass: 432.16
• IUPAC Name: tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cccc(OCCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C23H26ClFN2O3/c1-23(2,3)30-22(28)27-12-9-17(10-13-27)20-5-4-6-21(26-20)29-14-11-16-7-8-18(24)15-19(16)25/h4-9,15H,10-14H2,1-3H3
• InChIKey: WDCFCCCJTWQHOQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 172835767) is tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(OCCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is WDCFCCCJTWQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c1-23(2,3)30-22(28)27-12-9-17(10-13-27)20-5-4-6-21(26-20)29-14-11-16-7-8-18(24)15-19(16)25/h4-9,15H,10-14H2,1-3H3.

What are the key properties of tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 432.92 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 172835767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).