2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate

C18H17BrN2O5 — CID 168586178

IUPAC2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O
InChIInChI=1S/C18H17BrN2O5/c1-10-6-12(14(9-20)18(23)21-10)13-7-16(24-3)17(8-15(13)19)26-5-4-25-11(2)22/h6-8H,4-5H2,1-3H3,(H,21,23)
InChIKeyPJYIDEJRVZOXHC-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.93
Rot. Bonds6

About 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate

2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate (PubChem CID 168586178) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate
PubChem CID168586178
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O
InChIInChI=1S/C18H17BrN2O5/c1-10-6-12(14(9-20)18(23)21-10)13-7-16(24-3)17(8-15(13)19)26-5-4-25-11(2)22/h6-8H,4-5H2,1-3H3,(H,21,23)
InChIKeyPJYIDEJRVZOXHC-UHFFFAOYSA-N
XLogP2.93
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
CID 169395184
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586301
4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586305
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
CID 168586465
4-(2-bromo-4-fluoro-5-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587182
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586415
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 168586466

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate?
The IUPAC name of 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate (CID 168586178) is 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate.
What is the SMILES notation for 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate?
The canonical SMILES for 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O.
What is the InChIKey of 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate?
The InChIKey is PJYIDEJRVZOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-10-6-12(14(9-20)18(23)21-10)13-7-16(24-3)17(8-15(13)19)26-5-4-25-11(2)22/h6-8H,4-5H2,1-3H3,(H,21,23).
What are the key properties of 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate?
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate has a molecular weight of 421.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate is sourced from PubChem (CID 168586178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).