3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid

C26H28N2O5 — CID 168958378

About 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid (PubChem CID 168958378) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
• PubChem CID: 168958378
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
• SMILES: Cc1c(C(=O)O)cccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1
• InChI: InChI=1S/C26H28N2O5/c1-15-18(7-6-8-19(15)25(31)32)21-13-27-17(12-28-21)14-33-23-10-9-20(24(30)16(23)2)22(29)11-26(3,4)5/h6-10,12-13,30H,11,14H2,1-5H3,(H,31,32)
• InChIKey: ZVTRTWXVRVNMJR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 109.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid (CID 168958378) is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid.

What is the SMILES notation for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid?

The canonical SMILES for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1.

What is the InChIKey of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid?

The InChIKey is ZVTRTWXVRVNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15-18(7-6-8-19(15)25(31)32)21-13-27-17(12-28-21)14-33-23-10-9-20(24(30)16(23)2)22(29)11-26(3,4)5/h6-10,12-13,30H,11,14H2,1-5H3,(H,31,32).

What are the key properties of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid?

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid has a molecular weight of 448.52 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 168958378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).