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

C25H23FN2O4 — CID 19117803

IUPAC5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1
InChIInChI=1S/C25H23FN2O4/c1-14-9-15(2)11-20(10-14)32-17(4)23(29)22-16(3)21(12-27)24(30)28(25(22)31)13-18-5-7-19(26)8-6-18/h5-11,17,31H,13H2,1-4H3
InChIKeyIILHZZYHEBEMLZ-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.19
Rot. Bonds6

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

5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117803) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117803
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1
InChIInChI=1S/C25H23FN2O4/c1-14-9-15(2)11-20(10-14)32-17(4)23(29)22-16(3)21(12-27)24(30)28(25(22)31)13-18-5-7-19(26)8-6-18/h5-11,17,31H,13H2,1-4H3
InChIKeyIILHZZYHEBEMLZ-UHFFFAOYSA-N
XLogP4.19
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117803) is 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1.
What is the InChIKey of 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IILHZZYHEBEMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-14-9-15(2)11-20(10-14)32-17(4)23(29)22-16(3)21(12-27)24(30)28(25(22)31)13-18-5-7-19(26)8-6-18/h5-11,17,31H,13H2,1-4H3.
What are the key properties of 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 434.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).