1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H19Cl2NO3 — CID 90618560

IUPAC1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3c(Cl)cccc3Cl)C2)c2ccccc21
InChIInChI=1S/C21H19Cl2NO3/c22-17-7-3-8-18(23)15(17)9-10-19(25)24-12-4-11-21(13-24)16-6-2-1-5-14(16)20(26)27-21/h1-3,5-8H,4,9-13H2
InChIKeyBUSFHYXFBOMGIF-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.61
Rot. Bonds3

About 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 90618560) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID90618560
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3c(Cl)cccc3Cl)C2)c2ccccc21
InChIInChI=1S/C21H19Cl2NO3/c22-17-7-3-8-18(23)15(17)9-10-19(25)24-12-4-11-21(13-24)16-6-2-1-5-14(16)20(26)27-21/h1-3,5-8H,4,9-13H2
InChIKeyBUSFHYXFBOMGIF-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 90618560) is 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1OC2(CCCN(C(=O)CCc3c(Cl)cccc3Cl)C2)c2ccccc21.
What is the InChIKey of 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is BUSFHYXFBOMGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c22-17-7-3-8-18(23)15(17)9-10-19(25)24-12-4-11-21(13-24)16-6-2-1-5-14(16)20(26)27-21/h1-3,5-8H,4,9-13H2.
What are the key properties of 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 404.29 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 90618560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).