5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one

C21H21F2NO2 — CID 25225935

IUPAC5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one
SMILESCCCCCN1C(=O)CC2(COc3cc(F)c(F)cc32)c2ccccc21
InChIInChI=1S/C21H21F2NO2/c1-2-3-6-9-24-18-8-5-4-7-14(18)21(12-20(24)25)13-26-19-11-17(23)16(22)10-15(19)21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyYHSGXORMKFZBCR-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.57
Rot. Bonds4

About 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one

5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one (PubChem CID 25225935) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one.

Molecular Properties

Compound Name5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one
PubChem CID25225935
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one
SMILESCCCCCN1C(=O)CC2(COc3cc(F)c(F)cc32)c2ccccc21
InChIInChI=1S/C21H21F2NO2/c1-2-3-6-9-24-18-8-5-4-7-14(18)21(12-20(24)25)13-26-19-11-17(23)16(22)10-15(19)21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyYHSGXORMKFZBCR-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one?
The IUPAC name of 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one (CID 25225935) is 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one.
What is the SMILES notation for 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one?
The canonical SMILES for 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one is CCCCCN1C(=O)CC2(COc3cc(F)c(F)cc32)c2ccccc21.
What is the InChIKey of 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one?
The InChIKey is YHSGXORMKFZBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-2-3-6-9-24-18-8-5-4-7-14(18)21(12-20(24)25)13-26-19-11-17(23)16(22)10-15(19)21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3.
What are the key properties of 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one?
5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one has a molecular weight of 357.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one is sourced from PubChem (CID 25225935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).