5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C26H26N2O4 — CID 19117670

IUPAC5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1C
InChIInChI=1S/C26H26N2O4/c1-15-11-12-21(13-16(15)2)32-19(5)24(29)23-17(3)22(14-27)25(30)28(26(23)31)18(4)20-9-7-6-8-10-20/h6-13,18-19,31H,1-5H3
InChIKeyVBENYKZFIQWDNE-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.61
Rot. Bonds6

About 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19117670) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID19117670
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1C
InChIInChI=1S/C26H26N2O4/c1-15-11-12-21(13-16(15)2)32-19(5)24(29)23-17(3)22(14-27)25(30)28(26(23)31)18(4)20-9-7-6-8-10-20/h6-13,18-19,31H,1-5H3
InChIKeyVBENYKZFIQWDNE-UHFFFAOYSA-N
XLogP4.61
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115788
6-hydroxy-5-(3-methoxybenzoyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117614
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
CID 19115954
6-hydroxy-4-methyl-5-[2-(2-methylphenoxy)acetyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117628
6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117645
1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116730
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114995
5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114998
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117935
1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115393
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115526
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117265

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19117670) is 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is Cc1ccc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1C.
What is the InChIKey of 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is VBENYKZFIQWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-15-11-12-21(13-16(15)2)32-19(5)24(29)23-17(3)22(14-27)25(30)28(26(23)31)18(4)20-9-7-6-8-10-20/h6-13,18-19,31H,1-5H3.
What are the key properties of 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 430.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).