4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one

C17H20INO3 — CID 10024708

IUPAC4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCCOCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C17H20INO3/c1-5-21-9-14-12(4)19-17(20)15(18)16(14)22-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H,19,20)
InChIKeyLLRDVYHVMMCAKC-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.23
Rot. Bonds5

About 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one

4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one (PubChem CID 10024708) has the molecular formula C17H20INO3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
PubChem CID10024708
Molecular FormulaC17H20INO3
Molecular Weight413.26 g/mol
Exact Mass413.05
IUPAC Name4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCCOCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C17H20INO3/c1-5-21-9-14-12(4)19-17(20)15(18)16(14)22-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H,19,20)
InChIKeyLLRDVYHVMMCAKC-UHFFFAOYSA-N
XLogP4.23
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one (CID 10024708) is 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one is CCOCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The InChIKey is LLRDVYHVMMCAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO3/c1-5-21-9-14-12(4)19-17(20)15(18)16(14)22-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H,19,20).
What are the key properties of 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one has a molecular weight of 413.26 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5-(ethoxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 10024708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).