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

C22H16ClFN2O4 — CID 19117754

IUPAC5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C22H16ClFN2O4/c1-13-18(10-25)21(28)26(11-14-2-6-16(24)7-3-14)22(29)20(13)19(27)12-30-17-8-4-15(23)5-9-17/h2-9,29H,11-12H2,1H3
InChIKeyJGVDWEJECNZIDJ-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.84
Rot. Bonds6

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

5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117754) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117754
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C22H16ClFN2O4/c1-13-18(10-25)21(28)26(11-14-2-6-16(24)7-3-14)22(29)20(13)19(27)12-30-17-8-4-15(23)5-9-17/h2-9,29H,11-12H2,1H3
InChIKeyJGVDWEJECNZIDJ-UHFFFAOYSA-N
XLogP3.84
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117754) is 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is JGVDWEJECNZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c1-13-18(10-25)21(28)26(11-14-2-6-16(24)7-3-14)22(29)20(13)19(27)12-30-17-8-4-15(23)5-9-17/h2-9,29H,11-12H2,1H3.
What are the key properties of 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 426.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).