[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C22H22ClNO4 — CID 69317274

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c(OC)c1
InChIInChI=1S/C22H22ClNO4/c1-27-18-7-8-19(20(14-18)28-2)21(25)24-12-4-10-22(26,15-24)11-9-16-5-3-6-17(23)13-16/h3,5-8,13-14,26H,4,10,12,15H2,1-2H3
InChIKeyVPURDTQHODXYGI-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.38
Rot. Bonds3

About [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 69317274) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID69317274
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c(OC)c1
InChIInChI=1S/C22H22ClNO4/c1-27-18-7-8-19(20(14-18)28-2)21(25)24-12-4-10-22(26,15-24)11-9-16-5-3-6-17(23)13-16/h3,5-8,13-14,26H,4,10,12,15H2,1-2H3
InChIKeyVPURDTQHODXYGI-UHFFFAOYSA-N
XLogP3.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 69317274) is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c(OC)c1.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is VPURDTQHODXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-27-18-7-8-19(20(14-18)28-2)21(25)24-12-4-10-22(26,15-24)11-9-16-5-3-6-17(23)13-16/h3,5-8,13-14,26H,4,10,12,15H2,1-2H3.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 399.87 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 69317274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).