2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

C18H20ClNO4 — CID 46188116

IUPAC2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H20ClNO4/c1-12-10-15(21)17(22)16(24-12)11-20-8-6-18(23,7-9-20)13-2-4-14(19)5-3-13/h2-5,10,22-23H,6-9,11H2,1H3
InChIKeyRFVAQTKLPIZTPT-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.79
Rot. Bonds3

About 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 46188116) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID46188116
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H20ClNO4/c1-12-10-15(21)17(22)16(24-12)11-20-8-6-18(23,7-9-20)13-2-4-14(19)5-3-13/h2-5,10,22-23H,6-9,11H2,1H3
InChIKeyRFVAQTKLPIZTPT-UHFFFAOYSA-N
XLogP2.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 46188116) is 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCC(O)(c3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is RFVAQTKLPIZTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-12-10-15(21)17(22)16(24-12)11-20-8-6-18(23,7-9-20)13-2-4-14(19)5-3-13/h2-5,10,22-23H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 349.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 46188116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).