2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide

C22H18BrN3O3 — CID 168586237

IUPAC2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2-c2cc(C)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H18BrN3O3/c1-13-3-6-16(7-4-13)26-21(27)12-29-20-8-5-15(23)10-18(20)17-9-14(2)25-22(28)19(17)11-24/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNZIGGLFTMFQZIP-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide

2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 168586237) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID168586237
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2-c2cc(C)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H18BrN3O3/c1-13-3-6-16(7-4-13)26-21(27)12-29-20-8-5-15(23)10-18(20)17-9-14(2)25-22(28)19(17)11-24/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNZIGGLFTMFQZIP-UHFFFAOYSA-N
XLogP4.31
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 168586244
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]-N-(4-methylphenyl)acetamide
CID 169395130
2-[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-phenylacetamide
CID 168586245
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 168586168
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
CID 168586167
4-[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586657
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
CID 80611460
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168586173
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19619528

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide (CID 168586237) is 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2-c2cc(C)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is NZIGGLFTMFQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-13-3-6-16(7-4-13)26-21(27)12-29-20-8-5-15(23)10-18(20)17-9-14(2)25-22(28)19(17)11-24/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 452.31 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 168586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).