4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

C25H23F3N2O3 — CID 145298726

About 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298726) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

• Compound Name: 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• PubChem CID: 145298726
• Molecular Formula: C25H23F3N2O3
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.17
• IUPAC Name: 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• SMILES: COc1ccccc1C1=C(C#N)C(=O)NC2(CCc3cc(OCCCC(F)(F)F)ccc32)C1
• InChI: InChI=1S/C25H23F3N2O3/c1-32-22-6-3-2-5-18(22)19-14-24(30-23(31)20(19)15-29)11-9-16-13-17(7-8-21(16)24)33-12-4-10-25(26,27)28/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,30,31)
• InChIKey: UDYZVLHBNMSQJF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The IUPAC name of 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298726) is 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

What is the SMILES notation for 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The canonical SMILES for 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is COc1ccccc1C1=C(C#N)C(=O)NC2(CCc3cc(OCCCC(F)(F)F)ccc32)C1.

What is the InChIKey of 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The InChIKey is UDYZVLHBNMSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-32-22-6-3-2-5-18(22)19-14-24(30-23(31)20(19)15-29)11-9-16-13-17(7-8-21(16)24)33-12-4-10-25(26,27)28/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,30,31).

What are the key properties of 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 456.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2-methoxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).