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

C25H25FN2O5 — CID 168958458

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

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid (PubChem CID 168958458) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
• PubChem CID: 168958458
• Molecular Formula: C25H25FN2O5
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.17
• IUPAC Name: 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
• SMILES: Cc1c(OCc2cnc(-c3cc(C(=O)O)ccc3F)cn2)ccc(C(=O)CC(C)(C)C)c1O
• InChI: InChI=1S/C25H25FN2O5/c1-14-22(8-6-17(23(14)30)21(29)10-25(2,3)4)33-13-16-11-28-20(12-27-16)18-9-15(24(31)32)5-7-19(18)26/h5-9,11-12,30H,10,13H2,1-4H3,(H,31,32)
• InChIKey: HUOSPKTXAGIMKH-UHFFFAOYSA-N
• XLogP: 5.19
• 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	452.48
LogP ≤ 5	5.19
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]-4-fluorobenzoic acid?

The IUPAC name of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid (CID 168958458) is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid.

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

The canonical SMILES for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid is Cc1c(OCc2cnc(-c3cc(C(=O)O)ccc3F)cn2)ccc(C(=O)CC(C)(C)C)c1O.

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

The InChIKey is HUOSPKTXAGIMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-14-22(8-6-17(23(14)30)21(29)10-25(2,3)4)33-13-16-11-28-20(12-27-16)18-9-15(24(31)32)5-7-19(18)26/h5-9,11-12,30H,10,13H2,1-4H3,(H,31,32).

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

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid has a molecular weight of 452.48 g/mol, XLogP of 5.19, 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]-4-fluorobenzoic acid is sourced from PubChem (CID 168958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).