3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile

C17H17IN2O2 — CID 5327059

IUPAC3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile
SMILESCCc1c(C)[nH]c(=O)c(I)c1Oc1cccc(CCC#N)c1
InChIInChI=1S/C17H17IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4,6,8,10H,3,5,7H2,1-2H3,(H,20,21)
InChIKeyWPKXJBVPICBZGY-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.10
Rot. Bonds5

About 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile

3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile (PubChem CID 5327059) has the molecular formula C17H17IN2O2 and a molecular weight of 408.24 g/mol. Its IUPAC name is 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile
PubChem CID5327059
Molecular FormulaC17H17IN2O2
Molecular Weight408.24 g/mol
Exact Mass408.03
IUPAC Name3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile
SMILESCCc1c(C)[nH]c(=O)c(I)c1Oc1cccc(CCC#N)c1
InChIInChI=1S/C17H17IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4,6,8,10H,3,5,7H2,1-2H3,(H,20,21)
InChIKeyWPKXJBVPICBZGY-UHFFFAOYSA-N
XLogP4.10
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.10
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 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile?
The IUPAC name of 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile (CID 5327059) is 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile.
What is the SMILES notation for 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile?
The canonical SMILES for 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile is CCc1c(C)[nH]c(=O)c(I)c1Oc1cccc(CCC#N)c1.
What is the InChIKey of 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile?
The InChIKey is WPKXJBVPICBZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4,6,8,10H,3,5,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile?
3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile has a molecular weight of 408.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]propanenitrile is sourced from PubChem (CID 5327059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).