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

C24H20ClFN2O4 — CID 19117807

IUPAC5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)cc(C)c1Cl
InChIInChI=1S/C24H20ClFN2O4/c1-13-8-18(9-14(2)22(13)25)32-12-20(29)21-15(3)19(10-27)23(30)28(24(21)31)11-16-4-6-17(26)7-5-16/h4-9,31H,11-12H2,1-3H3
InChIKeyZLCCODZKUWUACY-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.45
Rot. Bonds6

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

5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117807) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117807
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)cc(C)c1Cl
InChIInChI=1S/C24H20ClFN2O4/c1-13-8-18(9-14(2)22(13)25)32-12-20(29)21-15(3)19(10-27)23(30)28(24(21)31)11-16-4-6-17(26)7-5-16/h4-9,31H,11-12H2,1-3H3
InChIKeyZLCCODZKUWUACY-UHFFFAOYSA-N
XLogP4.45
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117807) is 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)cc(C)c1Cl.
What is the InChIKey of 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZLCCODZKUWUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c1-13-8-18(9-14(2)22(13)25)32-12-20(29)21-15(3)19(10-27)23(30)28(24(21)31)11-16-4-6-17(26)7-5-16/h4-9,31H,11-12H2,1-3H3.
What are the key properties of 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 454.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).