2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide

C31H38N2O6 — CID 177382068

About 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide

2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide (PubChem CID 177382068) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide
• PubChem CID: 177382068
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide
• SMILES: Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CCC(O)CC1
• InChI: InChI=1S/C31H38N2O6/c1-19-7-6-8-20(2)30(19)39-26-14-9-21(31(3,4)37)15-24(26)25-17-33(5)29(36)16-27(25)38-18-28(35)32-22-10-12-23(34)13-11-22/h6-9,14-17,22-23,34,37H,10-13,18H2,1-5H3,(H,32,35)
• InChIKey: MXGPXXVAAQBLBE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 110.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide?

The IUPAC name of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide (CID 177382068) is 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide.

What is the SMILES notation for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide?

The canonical SMILES for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide is Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CCC(O)CC1.

What is the InChIKey of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide?

The InChIKey is MXGPXXVAAQBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-19-7-6-8-20(2)30(19)39-26-14-9-21(31(3,4)37)15-24(26)25-17-33(5)29(36)16-27(25)38-18-28(35)32-22-10-12-23(34)13-11-22/h6-9,14-17,22-23,34,37H,10-13,18H2,1-5H3,(H,32,35).

What are the key properties of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide?

2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide has a molecular weight of 534.65 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]-N-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 177382068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).