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

C25H22ClFN2O4 — CID 19117802

IUPAC5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)cc(C)c1Cl
InChIInChI=1S/C25H22ClFN2O4/c1-13-9-19(10-14(2)22(13)26)33-16(4)23(30)21-15(3)20(11-28)24(31)29(25(21)32)12-17-5-7-18(27)8-6-17/h5-10,16,32H,12H2,1-4H3
InChIKeyWCWCCLBBZDRRSJ-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.84
Rot. Bonds6

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

5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117802) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117802
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(F)cc3)c2O)cc(C)c1Cl
InChIInChI=1S/C25H22ClFN2O4/c1-13-9-19(10-14(2)22(13)26)33-16(4)23(30)21-15(3)20(11-28)24(31)29(25(21)32)12-17-5-7-18(27)8-6-17/h5-10,16,32H,12H2,1-4H3
InChIKeyWCWCCLBBZDRRSJ-UHFFFAOYSA-N
XLogP4.84
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117802) is 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-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)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(OC(C)C(=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)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is WCWCCLBBZDRRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c1-13-9-19(10-14(2)22(13)26)33-16(4)23(30)21-15(3)20(11-28)24(31)29(25(21)32)12-17-5-7-18(27)8-6-17/h5-10,16,32H,12H2,1-4H3.
What are the key properties of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 468.91 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).