4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid

C22H22FNO5 — CID 126469230

IUPAC4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C22H22FNO5/c23-18-4-1-15(2-5-18)16-3-6-19-17(13-16)14-28-22(29-19)9-11-24(12-10-22)20(25)7-8-21(26)27/h1-6,13H,7-12,14H2,(H,26,27)
InChIKeyYKEAMFAUGMZPIG-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.59
Rot. Bonds4

About 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid

4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid (PubChem CID 126469230) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid
PubChem CID126469230
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C22H22FNO5/c23-18-4-1-15(2-5-18)16-3-6-19-17(13-16)14-28-22(29-19)9-11-24(12-10-22)20(25)7-8-21(26)27/h1-6,13H,7-12,14H2,(H,26,27)
InChIKeyYKEAMFAUGMZPIG-UHFFFAOYSA-N
XLogP3.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid (CID 126469230) is 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(F)cc3)ccc1O2.
What is the InChIKey of 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid?
The InChIKey is YKEAMFAUGMZPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c23-18-4-1-15(2-5-18)16-3-6-19-17(13-16)14-28-22(29-19)9-11-24(12-10-22)20(25)7-8-21(26)27/h1-6,13H,7-12,14H2,(H,26,27).
What are the key properties of 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid?
4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-4-oxobutanoic acid is sourced from PubChem (CID 126469230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).