1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H19Cl2NO3 — CID 90618561

IUPAC1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(Cl)c3)C2)c2ccccc21
InChIInChI=1S/C21H19Cl2NO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2
InChIKeyLNRBHKAIZPYKAX-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.61
Rot. Bonds3

About 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 90618561) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID90618561
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(Cl)c3)C2)c2ccccc21
InChIInChI=1S/C21H19Cl2NO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2
InChIKeyLNRBHKAIZPYKAX-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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Related Compounds

1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618560
1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 121142455
1'-[2-(4-fluorophenyl)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 73168203
1'-(2-benzylsulfanylacetyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618497
2-[6-oxo-6-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)hexyl]isoindole-1,3-dione
CID 90618593
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618501
3-chloro-N-[2-oxo-2-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)ethyl]benzenesulfonamide
CID 90618532
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
(3S)-1'-[(E)-3-phenylprop-2-enoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99882992
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-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 90618561) is 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(Cl)c3)C2)c2ccccc21.
What is the InChIKey of 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is LNRBHKAIZPYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2.
What are the key properties of 1'-[3-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-[3-(3,4-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-(3,4-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 90618561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).