4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C22H19BrN2O3 — CID 168586305

IUPAC4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-3-27-20-10-17(16-9-14(2)25-22(26)18(16)12-24)19(23)11-21(20)28-13-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,25,26)
InChIKeyOMODCDJIHFTRMI-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.96
Rot. Bonds6

About 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586305) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586305
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-3-27-20-10-17(16-9-14(2)25-22(26)18(16)12-24)19(23)11-21(20)28-13-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,25,26)
InChIKeyOMODCDJIHFTRMI-UHFFFAOYSA-N
XLogP4.96
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168585258
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586301
4-[3,5-bis(phenylmethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586733
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586212
6-methyl-4-[2-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586968
4-[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586657
4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587101
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]ethyl acetate
CID 168586178
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
CID 168586167

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586305) is 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is OMODCDJIHFTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-3-27-20-10-17(16-9-14(2)25-22(26)18(16)12-24)19(23)11-21(20)28-13-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 439.31 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).