2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one

C20H22ClNO4 — CID 46933480

IUPAC2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C20H22ClNO4/c1-14(23)20(15-5-3-2-4-6-15)7-9-22(10-8-20)13-18-19(25)17(24)11-16(12-21)26-18/h2-6,11,25H,7-10,12-13H2,1H3
InChIKeyACADOAYOBAEMDW-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (PubChem CID 46933480) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
PubChem CID46933480
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C20H22ClNO4/c1-14(23)20(15-5-3-2-4-6-15)7-9-22(10-8-20)13-18-19(25)17(24)11-16(12-21)26-18/h2-6,11,25H,7-10,12-13H2,1H3
InChIKeyACADOAYOBAEMDW-UHFFFAOYSA-N
XLogP3.21
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-6-methyl-2-[(4-phenyl-1-piperidyl)methyl]pyran-4-one
CID 71591064
1-[[6-(Chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 71654946
6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
CID 71654947
2-[(4-Acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188299
2-[(4-Acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 46188118
2-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-5-methoxy-4H-pyran-4-one
CID 56918025

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (CID 46933480) is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is CC(=O)C1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1.
What is the InChIKey of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The InChIKey is ACADOAYOBAEMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-14(23)20(15-5-3-2-4-6-15)7-9-22(10-8-20)13-18-19(25)17(24)11-16(12-21)26-18/h2-6,11,25H,7-10,12-13H2,1H3.
What are the key properties of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one has a molecular weight of 375.85 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 46933480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).