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

C17H15BrN2O4 — CID 168586465

IUPAC[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OC(C)=O
InChIInChI=1S/C17H15BrN2O4/c1-4-23-15-7-11(6-14(18)16(15)24-10(3)21)12-5-9(2)20-17(22)13(12)8-19/h5-7H,4H2,1-3H3,(H,20,22)
InChIKeyTXONAJSNEIRJEJ-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.31
Rot. Bonds4

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

[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate (PubChem CID 168586465) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
PubChem CID168586465
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OC(C)=O
InChIInChI=1S/C17H15BrN2O4/c1-4-23-15-7-11(6-14(18)16(15)24-10(3)21)12-5-9(2)20-17(22)13(12)8-19/h5-7H,4H2,1-3H3,(H,20,22)
InChIKeyTXONAJSNEIRJEJ-UHFFFAOYSA-N
XLogP3.31
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587101
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-iodo-6-methoxyphenyl] acetate
CID 168586466
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586963
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
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
CID 168586218
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168586173
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
4-(3,5-dimethyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586687
2-amino-4-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395044

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate (CID 168586465) is [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate is CCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate?
The InChIKey is TXONAJSNEIRJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-4-23-15-7-11(6-14(18)16(15)24-10(3)21)12-5-9(2)20-17(22)13(12)8-19/h5-7H,4H2,1-3H3,(H,20,22).
What are the key properties of [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate?
[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate has a molecular weight of 391.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate is sourced from PubChem (CID 168586465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).