5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile

C27H28N2O5 — CID 19118073

IUPAC5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)C(C)Oc3cccc(C)c3C)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-16-7-6-8-23(17(16)2)34-19(4)25(30)24-18(3)22(15-28)26(31)29(27(24)32)14-13-20-9-11-21(33-5)12-10-20/h6-12,19,32H,13-14H2,1-5H3
InChIKeyQPKZXTUNYKFAOE-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.25
Rot. Bonds8

About 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile

5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118073) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118073
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C(=O)C(C)Oc3cccc(C)c3C)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-16-7-6-8-23(17(16)2)34-19(4)25(30)24-18(3)22(15-28)26(31)29(27(24)32)14-13-20-9-11-21(33-5)12-10-20/h6-12,19,32H,13-14H2,1-5H3
InChIKeyQPKZXTUNYKFAOE-UHFFFAOYSA-N
XLogP4.25
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114998
5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118090
5-(3-chlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118089
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19118093
5-[2-(3,4-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118077
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118075
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
5-[2-(2-chlorophenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117811
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117935
6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile
CID 19117963

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118073) is 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)C(C)Oc3cccc(C)c3C)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is QPKZXTUNYKFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16-7-6-8-23(17(16)2)34-19(4)25(30)24-18(3)22(15-28)26(31)29(27(24)32)14-13-20-9-11-21(33-5)12-10-20/h6-12,19,32H,13-14H2,1-5H3.
What are the key properties of 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).