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

C15H16INO3 — CID 10000127

IUPAC4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(CO)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C15H16INO3/c1-8-4-9(2)6-11(5-8)20-14-12(7-18)10(3)17-15(19)13(14)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyXTLCKZTVVWESAA-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.19
Rot. Bonds3

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

4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one (PubChem CID 10000127) has the molecular formula C15H16INO3 and a molecular weight of 385.20 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
PubChem CID10000127
Molecular FormulaC15H16INO3
Molecular Weight385.20 g/mol
Exact Mass385.02
IUPAC Name4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(CO)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C15H16INO3/c1-8-4-9(2)6-11(5-8)20-14-12(7-18)10(3)17-15(19)13(14)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyXTLCKZTVVWESAA-UHFFFAOYSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one (CID 10000127) is 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one is Cc1cc(C)cc(Oc2c(CO)c(C)[nH]c(=O)c2I)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The InChIKey is XTLCKZTVVWESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3/c1-8-4-9(2)6-11(5-8)20-14-12(7-18)10(3)17-15(19)13(14)16/h4-6,18H,7H2,1-3H3,(H,17,19).
What are the key properties of 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one has a molecular weight of 385.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5-(hydroxymethyl)-3-iodo-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 10000127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).