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

C18H18ClNO3 — CID 71654947

IUPAC6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccccc3)CC2)c1O
InChIInChI=1S/C18H18ClNO3/c19-11-15-10-16(21)18(22)17(23-15)12-20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-6,10,22H,7-9,11-12H2
InChIKeyIQYYXXLHORDKLZ-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.37
Rot. Bonds4

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

6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one (PubChem CID 71654947) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
PubChem CID71654947
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccccc3)CC2)c1O
InChIInChI=1S/C18H18ClNO3/c19-11-15-10-16(21)18(22)17(23-15)12-20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-6,10,22H,7-9,11-12H2
InChIKeyIQYYXXLHORDKLZ-UHFFFAOYSA-N
XLogP3.37
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
2-[(4-Acetyl-4-phenyl-1-piperidyl)methyl]-6-(chloromethyl)-3-hydroxy-pyran-4-one
CID 46933480
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
1-[[6-(Chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 71654946
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-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
6-(Chloromethyl)-3-hydroxy-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354994

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one?
The IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one (CID 71654947) is 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one is O=c1cc(CCl)oc(CN2CC=C(c3ccccc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one?
The InChIKey is IQYYXXLHORDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-11-15-10-16(21)18(22)17(23-15)12-20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-6,10,22H,7-9,11-12H2.
What are the key properties of 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one?
6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one has a molecular weight of 331.80 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 71654947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).