[4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone

C33H35N3O5 — CID 135829598

About [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone

[4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone (PubChem CID 135829598) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone
• PubChem CID: 135829598
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone
• SMILES: CCCCCCOCCOc1ccc(-c2nc(C(=O)c3ccc(C)cc3)nc(C(=O)c3ccc(C)cc3)n2)c(O)c1
• InChI: InChI=1S/C33H35N3O5/c1-4-5-6-7-18-40-19-20-41-26-16-17-27(28(37)21-26)31-34-32(29(38)24-12-8-22(2)9-13-24)36-33(35-31)30(39)25-14-10-23(3)11-15-25/h8-17,21,37H,4-7,18-20H2,1-3H3
• InChIKey: DAQBRXAPEQGECW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 111.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone?

The IUPAC name of [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone (CID 135829598) is [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone is CCCCCCOCCOc1ccc(-c2nc(C(=O)c3ccc(C)cc3)nc(C(=O)c3ccc(C)cc3)n2)c(O)c1.

What is the InChIKey of [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone?

The InChIKey is DAQBRXAPEQGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-4-5-6-7-18-40-19-20-41-26-16-17-27(28(37)21-26)31-34-32(29(38)24-12-8-22(2)9-13-24)36-33(35-31)30(39)25-14-10-23(3)11-15-25/h8-17,21,37H,4-7,18-20H2,1-3H3.

What are the key properties of [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone?

[4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 553.66 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 135829598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).