1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile

C23H28N2O4 — CID 19115954

About 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile

1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile (PubChem CID 19115954) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
• PubChem CID: 19115954
• Molecular Formula: C23H28N2O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
• SMILES: CCC(C)n1c(O)c(C(=O)C(C)Oc2ccc(C(C)C)cc2)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H28N2O4/c1-7-14(4)25-22(27)19(12-24)15(5)20(23(25)28)21(26)16(6)29-18-10-8-17(9-11-18)13(2)3/h8-11,13-14,16,28H,7H2,1-6H3
• InChIKey: IBTUSCQYURXBPV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile (CID 19115954) is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile is CCC(C)n1c(O)c(C(=O)C(C)Oc2ccc(C(C)C)cc2)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile?

The InChIKey is IBTUSCQYURXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-7-14(4)25-22(27)19(12-24)15(5)20(23(25)28)21(26)16(6)29-18-10-8-17(9-11-18)13(2)3/h8-11,13-14,16,28H,7H2,1-6H3.

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

1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19115954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).