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

C23H18ClFN2O4 — CID 19117806

IUPAC5-[2-(4-chloro-3-methylphenoxy)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)ccc1Cl
InChIInChI=1S/C23H18ClFN2O4/c1-13-9-17(7-8-19(13)24)31-12-20(28)21-14(2)18(10-26)22(29)27(23(21)30)11-15-3-5-16(25)6-4-15/h3-9,30H,11-12H2,1-2H3
InChIKeyPERRFGIZVKSBAF-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.14
Rot. Bonds6

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

5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117806) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117806
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)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)ccc1Cl
InChIInChI=1S/C23H18ClFN2O4/c1-13-9-17(7-8-19(13)24)31-12-20(28)21-14(2)18(10-26)22(29)27(23(21)30)11-15-3-5-16(25)6-4-15/h3-9,30H,11-12H2,1-2H3
InChIKeyPERRFGIZVKSBAF-UHFFFAOYSA-N
XLogP4.14
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.14
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-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117806) is 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)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)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is PERRFGIZVKSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c1-13-9-17(7-8-19(13)24)31-12-20(28)21-14(2)18(10-26)22(29)27(23(21)30)11-15-3-5-16(25)6-4-15/h3-9,30H,11-12H2,1-2H3.
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chloro-3-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 440.86 g/mol, XLogP of 4.14, 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-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).