2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H18ClNO4 — CID 46188300

IUPAC2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H18ClNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2
InChIKeyYOBJJNYXTGVFLV-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.78
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 46188300) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID46188300
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H18ClNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2
InChIKeyYOBJJNYXTGVFLV-UHFFFAOYSA-N
XLogP2.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one with MolForge

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Related Compounds

2-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1279742
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210204
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654948
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 46188119
2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 17547587
3-hydroxy-6-(hydroxymethyl)-2-[[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyran-4-one
CID 17547588
2-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210205
2-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188297
2-((4-(3-chlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 53368813
2-((4-(2,4-dichlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 53369592
2-((4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 71707157
2-((4-(2-chlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 71708903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 46188300) is 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is YOBJJNYXTGVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2.
What are the key properties of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 347.80 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 46188300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).