2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one

C18H22ClNO4S — CID 123116864

IUPAC2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CCCOc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C18H22ClNO4S/c1-2-8-24-18-12-20-15(11-17(18)21)13-25(22)10-3-9-23-16-6-4-14(19)5-7-16/h4-7,11-12H,2-3,8-10,13H2,1H3,(H,20,21)
InChIKeyPZPOKVPTLBFNCV-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.53
Rot. Bonds10

About 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one

2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one (PubChem CID 123116864) has the molecular formula C18H22ClNO4S and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
PubChem CID123116864
Molecular FormulaC18H22ClNO4S
Molecular Weight383.90 g/mol
Exact Mass383.10
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CCCOc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C18H22ClNO4S/c1-2-8-24-18-12-20-15(11-17(18)21)13-25(22)10-3-9-23-16-6-4-14(19)5-7-16/h4-7,11-12H,2-3,8-10,13H2,1H3,(H,20,21)
InChIKeyPZPOKVPTLBFNCV-UHFFFAOYSA-N
XLogP3.53
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
2-(2-piperidin-1-ylethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123120839
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
CID 82063817
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanamide
CID 123123418
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
2-(azidomethyl)-5-propoxy-1H-pyridin-4-one
CID 42625825
3-[4-(4-chlorophenoxy)butoxy]-2-methyl-1H-pyridin-4-one
CID 93213232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one (CID 123116864) is 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)CCCOc2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The InChIKey is PZPOKVPTLBFNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4S/c1-2-8-24-18-12-20-15(11-17(18)21)13-25(22)10-3-9-23-16-6-4-14(19)5-7-16/h4-7,11-12H,2-3,8-10,13H2,1H3,(H,20,21).
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one has a molecular weight of 383.90 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123116864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).