1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C29H23F3N2O3 — CID 67338790

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(O)c(C)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H23F3N2O3/c1-17-4-5-21(18(2)12-17)16-34-26(14-25(29(30,31)32)24(15-33)28(34)36)20-6-8-22(9-7-20)37-23-10-11-27(35)19(3)13-23/h4-14,35H,16H2,1-3H3
InChIKeyXPRZYYWIQDMHJP-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.88
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67338790) has the molecular formula C29H23F3N2O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67338790
Molecular FormulaC29H23F3N2O3
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc(O)c(C)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H23F3N2O3/c1-17-4-5-21(18(2)12-17)16-34-26(14-25(29(30,31)32)24(15-33)28(34)36)20-6-8-22(9-7-20)37-23-10-11-27(35)19(3)13-23/h4-14,35H,16H2,1-3H3
InChIKeyXPRZYYWIQDMHJP-UHFFFAOYSA-N
XLogP6.88
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67338790) is 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccc(O)c(C)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XPRZYYWIQDMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O3/c1-17-4-5-21(18(2)12-17)16-34-26(14-25(29(30,31)32)24(15-33)28(34)36)20-6-8-22(9-7-20)37-23-10-11-27(35)19(3)13-23/h4-14,35H,16H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 504.51 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).