1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

C25H28N2O4 — CID 168958559

About 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (PubChem CID 168958559) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
• PubChem CID: 168958559
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
• SMILES: Cc1cc(O)ccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1
• InChI: InChI=1S/C25H28N2O4/c1-15-10-18(28)6-7-19(15)21-13-26-17(12-27-21)14-31-23-9-8-20(24(30)16(23)2)22(29)11-25(3,4)5/h6-10,12-13,28,30H,11,14H2,1-5H3
• InChIKey: OIDVHKLPIAJPKN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (CID 168958559) is 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is Cc1cc(O)ccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1.

What is the InChIKey of 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?

The InChIKey is OIDVHKLPIAJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15-10-18(28)6-7-19(15)21-13-26-17(12-27-21)14-31-23-9-8-20(24(30)16(23)2)22(29)11-25(3,4)5/h6-10,12-13,28,30H,11,14H2,1-5H3.

What are the key properties of 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?

1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one has a molecular weight of 420.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 168958559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).