2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one

C26H31ClN2O4 — CID 58948319

IUPAC2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one
SMILESCOC1CN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C26H31ClN2O4/c1-32-22-15-29(16-22)25(31)20(12-19-13-21(30)6-7-24(19)27)14-28-10-8-26(9-11-28)23-5-3-2-4-18(23)17-33-26/h2-7,13,20,22,30H,8-12,14-17H2,1H3
InChIKeySZDYQMVRYOKNFM-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.58
Rot. Bonds6

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one

2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one (PubChem CID 58948319) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one
PubChem CID58948319
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one
SMILESCOC1CN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C26H31ClN2O4/c1-32-22-15-29(16-22)25(31)20(12-19-13-21(30)6-7-24(19)27)14-28-10-8-26(9-11-28)23-5-3-2-4-18(23)17-33-26/h2-7,13,20,22,30H,8-12,14-17H2,1H3
InChIKeySZDYQMVRYOKNFM-UHFFFAOYSA-N
XLogP3.58
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 69266284
2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
CID 69265202
2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide
CID 58948295
2-[(2-chloro-5-hydroxyphenyl)methyl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263857
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 58977963
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 69265093
2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265019
2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 58948297
2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 58977974
ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
CID 69265730
2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide
CID 58948206
2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 69265514

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one?
The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one (CID 58948319) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one.
What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one?
The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one is COC1CN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1.
What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one?
The InChIKey is SZDYQMVRYOKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-32-22-15-29(16-22)25(31)20(12-19-13-21(30)6-7-24(19)27)14-28-10-8-26(9-11-28)23-5-3-2-4-18(23)17-33-26/h2-7,13,20,22,30H,8-12,14-17H2,1H3.
What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one?
2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one has a molecular weight of 471.00 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one is sourced from PubChem (CID 58948319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).