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

C24H21FN2O4 — CID 19117808

IUPAC5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1
InChIInChI=1S/C24H21FN2O4/c1-14-8-15(2)10-19(9-14)31-13-21(28)22-16(3)20(11-26)23(29)27(24(22)30)12-17-4-6-18(25)7-5-17/h4-10,30H,12-13H2,1-3H3
InChIKeySTXDVUIAZNFWAH-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.80
Rot. Bonds6

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

5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117808) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117808
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1
InChIInChI=1S/C24H21FN2O4/c1-14-8-15(2)10-19(9-14)31-13-21(28)22-16(3)20(11-26)23(29)27(24(22)30)12-17-4-6-18(25)7-5-17/h4-10,30H,12-13H2,1-3H3
InChIKeySTXDVUIAZNFWAH-UHFFFAOYSA-N
XLogP3.80
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.80
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)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117808) is 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)c1.
What is the InChIKey of 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is STXDVUIAZNFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-14-8-15(2)10-19(9-14)31-13-21(28)22-16(3)20(11-26)23(29)27(24(22)30)12-17-4-6-18(25)7-5-17/h4-10,30H,12-13H2,1-3H3.
What are the key properties of 5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(3,5-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 3.80, 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)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).