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

C18H18ClNO3 — CID 46188119

IUPAC2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC=C(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H18ClNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3
InChIKeyORQIOYPAVLYHMB-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.60
Rot. Bonds3

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

2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 46188119) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID46188119
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC=C(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H18ClNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3
InChIKeyORQIOYPAVLYHMB-UHFFFAOYSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347429
2-((4-benzylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53367935
3-Hydroxy-6-methyl-2-[(4-phenyl-1-piperidyl)methyl]pyran-4-one
CID 71591064
6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
CID 71654947
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654948
6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654949
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188300
2-((4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 91636504
2-[[1-(2-Chlorophenyl)ethyl-methylamino]methyl]-5-hydroxypyran-4-one
CID 53607240
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591124
2-((4-(3-chlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53370686
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139559753

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 46188119) is 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CC=C(c3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is ORQIOYPAVLYHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 331.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylpyran-4-one is sourced from PubChem (CID 46188119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).