N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide

C51H66N4O7 — CID 175959954

About N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide

N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide (PubChem CID 175959954) has the molecular formula C51H66N4O7 and a molecular weight of 847.11 g/mol. Its IUPAC name is N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
• PubChem CID: 175959954
• Molecular Formula: C51H66N4O7
• Molecular Weight: 847.11 g/mol
• Exact Mass: 846.49
• IUPAC Name: N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide
• SMILES: CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCCCCCCCNC(=O)c4ccccc4O)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1
• InChI: InChI=1S/C51H66N4O7/c1-5-9-18-36(7-3)34-61-40-26-28-42(46(57)32-40)49-53-48(54-50(55-49)43-29-27-41(33-47(43)58)62-35-37(8-4)19-10-6-2)38-22-24-39(25-23-38)60-31-17-13-11-12-16-30-52-51(59)44-20-14-15-21-45(44)56/h14-15,20-29,32-33,36-37,56-58H,5-13,16-19,30-31,34-35H2,1-4H3,(H,52,59)
• InChIKey: QRVVNUTYOYXRAK-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 156.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.11
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide?

The IUPAC name of N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide (CID 175959954) is N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide?

The canonical SMILES for N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCCCCCCCNC(=O)c4ccccc4O)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1.

What is the InChIKey of N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide?

The InChIKey is QRVVNUTYOYXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N4O7/c1-5-9-18-36(7-3)34-61-40-26-28-42(46(57)32-40)49-53-48(54-50(55-49)43-29-27-41(33-47(43)58)62-35-37(8-4)19-10-6-2)38-22-24-39(25-23-38)60-31-17-13-11-12-16-30-52-51(59)44-20-14-15-21-45(44)56/h14-15,20-29,32-33,36-37,56-58H,5-13,16-19,30-31,34-35H2,1-4H3,(H,52,59).

What are the key properties of N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide?

N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide has a molecular weight of 847.11 g/mol, XLogP of 11.94, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[4,6-bis[4-(2-ethylhexoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]phenoxy]heptyl]-2-hydroxybenzamide is sourced from PubChem (CID 175959954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).