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

C18H18IN3O2 — CID 44596455

IUPAC4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C18H18IN3O2/c1-11-6-12(2)8-14(7-11)24-17-15(9-22-5-4-20-10-22)13(3)21-18(23)16(17)19/h4-8,10H,9H2,1-3H3,(H,21,23)
InChIKeyQOOCEAKSHUQHIO-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.94
Rot. Bonds4

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

4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one (PubChem CID 44596455) has the molecular formula C18H18IN3O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
PubChem CID44596455
Molecular FormulaC18H18IN3O2
Molecular Weight435.27 g/mol
Exact Mass435.04
IUPAC Name4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C18H18IN3O2/c1-11-6-12(2)8-14(7-11)24-17-15(9-22-5-4-20-10-22)13(3)21-18(23)16(17)19/h4-8,10H,9H2,1-3H3,(H,21,23)
InChIKeyQOOCEAKSHUQHIO-UHFFFAOYSA-N
XLogP3.94
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one (CID 44596455) is 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one is Cc1cc(C)cc(Oc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
The InChIKey is QOOCEAKSHUQHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2/c1-11-6-12(2)8-14(7-11)24-17-15(9-22-5-4-20-10-22)13(3)21-18(23)16(17)19/h4-8,10H,9H2,1-3H3,(H,21,23).
What are the key properties of 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one has a molecular weight of 435.27 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5-(imidazol-1-ylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 44596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).