6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile

C28H30N2O4 — CID 19117963

About 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile

6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile (PubChem CID 19117963) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117963
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1ccc(Cn2c(O)c(C(=O)C(C)Oc3cc(C)ccc3C(C)C)c(C)c(C#N)c2=O)cc1
• InChI: InChI=1S/C28H30N2O4/c1-16(2)22-12-9-18(4)13-24(22)34-20(6)26(31)25-19(5)23(14-29)27(32)30(28(25)33)15-21-10-7-17(3)8-11-21/h7-13,16,20,33H,15H2,1-6H3
• InChIKey: QNFJGRBFTGWXMX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile (CID 19117963) is 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(Cn2c(O)c(C(=O)C(C)Oc3cc(C)ccc3C(C)C)c(C)c(C#N)c2=O)cc1.

What is the InChIKey of 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is QNFJGRBFTGWXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-16(2)22-12-9-18(4)13-24(22)34-20(6)26(31)25-19(5)23(14-29)27(32)30(28(25)33)15-21-10-7-17(3)8-11-21/h7-13,16,20,33H,15H2,1-6H3.

What are the key properties of 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile?

6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).