2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

C40H51N5O5 — CID 58669241

About 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58669241) has the molecular formula C40H51N5O5 and a molecular weight of 681.88 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 58669241
• Molecular Formula: C40H51N5O5
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.39
• IUPAC Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(-c3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C40H51N5O5/c1-6-10-12-28(8-3)26-49-37(46)31-14-20-33(21-15-31)41-39-43-36(30-18-24-35(48-5)25-19-30)44-40(45-39)42-34-22-16-32(17-23-34)38(47)50-27-29(9-4)13-11-7-2/h14-25,28-29H,6-13,26-27H2,1-5H3,(H2,41,42,43,44,45)
• InChIKey: GBGZVMDTJUTOCF-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 58669241) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(-c3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is GBGZVMDTJUTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O5/c1-6-10-12-28(8-3)26-49-37(46)31-14-20-33(21-15-31)41-39-43-36(30-18-24-35(48-5)25-19-30)44-40(45-39)42-34-22-16-32(17-23-34)38(47)50-27-29(9-4)13-11-7-2/h14-25,28-29H,6-13,26-27H2,1-5H3,(H2,41,42,43,44,45).

What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 681.88 g/mol, XLogP of 9.78, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58669241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).