[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

C21H20ClNO3 — CID 69316749

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H20ClNO3/c1-15-6-7-19(24)18(12-15)20(25)23-11-3-9-21(26,14-23)10-8-16-4-2-5-17(22)13-16/h2,4-7,12-13,24,26H,3,9,11,14H2,1H3
InChIKeyXMSVCUTWAHJIRG-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.37
Rot. Bonds1

About [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 69316749) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID69316749
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H20ClNO3/c1-15-6-7-19(24)18(12-15)20(25)23-11-3-9-21(26,14-23)10-8-16-4-2-5-17(22)13-16/h2,4-7,12-13,24,26H,3,9,11,14H2,1H3
InChIKeyXMSVCUTWAHJIRG-UHFFFAOYSA-N
XLogP3.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 69317019
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 69317274
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
CID 71465975

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 69316749) is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CCCC(O)(C#Cc3cccc(Cl)c3)C2)c1.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is XMSVCUTWAHJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-15-6-7-19(24)18(12-15)20(25)23-11-3-9-21(26,14-23)10-8-16-4-2-5-17(22)13-16/h2,4-7,12-13,24,26H,3,9,11,14H2,1H3.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 369.85 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 69316749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).