4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C17H15IN2O3 — CID 168586272

IUPAC4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=CCOc1c(I)cc(-c2cc(C)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C17H15IN2O3/c1-4-5-23-16-14(18)7-11(8-15(16)22-3)12-6-10(2)20-17(21)13(12)9-19/h4,6-8H,1,5H2,2-3H3,(H,20,21)
InChIKeyYULFQBOXYINFOY-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.40
Rot. Bonds5

About 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586272) has the molecular formula C17H15IN2O3 and a molecular weight of 422.22 g/mol. Its IUPAC name is 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586272
Molecular FormulaC17H15IN2O3
Molecular Weight422.22 g/mol
Exact Mass422.01
IUPAC Name4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=CCOc1c(I)cc(-c2cc(C)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C17H15IN2O3/c1-4-5-23-16-14(18)7-11(8-15(16)22-3)12-6-10(2)20-17(21)13(12)9-19/h4,6-8H,1,5H2,2-3H3,(H,20,21)
InChIKeyYULFQBOXYINFOY-UHFFFAOYSA-N
XLogP3.40
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 168586466
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586990
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 168585730
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587101
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-(3,5-dimethyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586687
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586272) is 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is C=CCOc1c(I)cc(-c2cc(C)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is YULFQBOXYINFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O3/c1-4-5-23-16-14(18)7-11(8-15(16)22-3)12-6-10(2)20-17(21)13(12)9-19/h4,6-8H,1,5H2,2-3H3,(H,20,21).
What are the key properties of 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 422.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).