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

C24H21F3N2O3 — CID 145298674

IUPAC4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)9-1-11-32-18-6-7-21-16(12-18)8-10-23(21)13-19(20(14-28)22(31)29-23)15-2-4-17(30)5-3-15/h2-7,12,30H,1,8-11,13H2,(H,29,31)
InChIKeyDOBVOAVDKDTIGY-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.75
Rot. Bonds5

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

4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298674) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298674
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)9-1-11-32-18-6-7-21-16(12-18)8-10-23(21)13-19(20(14-28)22(31)29-23)15-2-4-17(30)5-3-15/h2-7,12,30H,1,8-11,13H2,(H,29,31)
InChIKeyDOBVOAVDKDTIGY-UHFFFAOYSA-N
XLogP4.75
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298674) is 4'-(4-hydroxyphenyl)-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'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(c2ccc(O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is DOBVOAVDKDTIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)9-1-11-32-18-6-7-21-16(12-18)8-10-23(21)13-19(20(14-28)22(31)29-23)15-2-4-17(30)5-3-15/h2-7,12,30H,1,8-11,13H2,(H,29,31).
What are the key properties of 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 442.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-hydroxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).