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

C18H17Cl2NO3 — CID 71654948

IUPAC6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H17Cl2NO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2
InChIKeyRDKGZLRTHSBHLT-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.03
Rot. Bonds4

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

6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 71654948) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID71654948
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H17Cl2NO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2
InChIKeyRDKGZLRTHSBHLT-UHFFFAOYSA-N
XLogP4.03
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one (CID 71654948) is 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is RDKGZLRTHSBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2.
What are the key properties of 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 366.24 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 71654948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).