1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione

C22H21NO4 — CID 121142455

IUPAC1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC2(C1)OC(=O)c1ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-19(16-7-2-1-3-8-16)11-12-20(25)23-14-6-13-22(15-23)18-10-5-4-9-17(18)21(26)27-22/h1-5,7-10H,6,11-15H2
InChIKeyOSTRECMRHLFFIT-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.34
Rot. Bonds4

About 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione

1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione (PubChem CID 121142455) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
PubChem CID121142455
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC2(C1)OC(=O)c1ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-19(16-7-2-1-3-8-16)11-12-20(25)23-14-6-13-22(15-23)18-10-5-4-9-17(18)21(26)27-22/h1-5,7-10H,6,11-15H2
InChIKeyOSTRECMRHLFFIT-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
CID 90618593
1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618560
1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618497
1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618561
1'-[2-(4-fluorophenyl)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 73168203
(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99882992
1'-(3-iodobenzoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618707
1'-(pyridine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618442
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618501
1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 121142469
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
N-tert-butyl-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxamide
CID 90618714

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione (CID 121142455) is 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCCC2(C1)OC(=O)c1ccccc12)c1ccccc1.
What is the InChIKey of 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione?
The InChIKey is OSTRECMRHLFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c24-19(16-7-2-1-3-8-16)11-12-20(25)23-14-6-13-22(15-23)18-10-5-4-9-17(18)21(26)27-22/h1-5,7-10H,6,11-15H2.
What are the key properties of 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione?
1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione has a molecular weight of 363.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 121142455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).