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

C26H23F3N2O3 — CID 145298709

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

4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298709) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

• Compound Name: 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• PubChem CID: 145298709
• Molecular Formula: C26H23F3N2O3
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.17
• IUPAC Name: 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• SMILES: N#CC1=C(c2ccc3c(c2)CCO3)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
• InChI: InChI=1S/C26H23F3N2O3/c27-26(28,29)8-1-10-33-19-3-4-22-17(13-19)6-9-25(22)14-20(21(15-30)24(32)31-25)16-2-5-23-18(12-16)7-11-34-23/h2-5,12-13H,1,6-11,14H2,(H,31,32)
• InChIKey: FETNBWPHGXVFHS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	4.98
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'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The IUPAC name of 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298709) is 4'-(2,3-dihydro-1-benzofuran-5-yl)-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'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The canonical SMILES for 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(c2ccc3c(c2)CCO3)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.

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

The InChIKey is FETNBWPHGXVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c27-26(28,29)8-1-10-33-19-3-4-22-17(13-19)6-9-25(22)14-20(21(15-30)24(32)31-25)16-2-5-23-18(12-16)7-11-34-23/h2-5,12-13H,1,6-11,14H2,(H,31,32).

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

4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 468.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2,3-dihydro-1-benzofuran-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).