[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate

C16H13IN2O4 — CID 168586466

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(I)c1OC(C)=O
InChIInChI=1S/C16H13IN2O4/c1-8-4-11(12(7-18)16(21)19-8)10-5-13(17)15(23-9(2)20)14(6-10)22-3/h4-6H,1-3H3,(H,19,21)
InChIKeyKILLQCOQEMPAQD-UHFFFAOYSA-N
MW424.19 g/mol
LogP2.76
Rot. Bonds3

About [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate (PubChem CID 168586466) has the molecular formula C16H13IN2O4 and a molecular weight of 424.19 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
PubChem CID168586466
Molecular FormulaC16H13IN2O4
Molecular Weight424.19 g/mol
Exact Mass423.99
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(I)c1OC(C)=O
InChIInChI=1S/C16H13IN2O4/c1-8-4-11(12(7-18)16(21)19-8)10-5-13(17)15(23-9(2)20)14(6-10)22-3/h4-6H,1-3H3,(H,19,21)
InChIKeyKILLQCOQEMPAQD-UHFFFAOYSA-N
XLogP2.76
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586272
[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
CID 168586465
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
CID 168585426
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 168585730
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
CID 168586451
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate (CID 168586466) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(I)c1OC(C)=O.
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is KILLQCOQEMPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4/c1-8-4-11(12(7-18)16(21)19-8)10-5-13(17)15(23-9(2)20)14(6-10)22-3/h4-6H,1-3H3,(H,19,21).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 424.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 168586466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).