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

C38H52N6O4 — CID 145093183

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

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 145093183) has the molecular formula C38H52N6O4 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 145093183
• Molecular Formula: C38H52N6O4
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.41
• IUPAC Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: C=C/C=C(\C)Nc1nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)n1
• InChI: InChI=1S/C38H52N6O4/c1-7-12-15-28(10-4)25-47-34(45)30-17-21-32(22-18-30)40-37-42-36(39-27(6)14-9-3)43-38(44-37)41-33-23-19-31(20-24-33)35(46)48-26-29(11-5)16-13-8-2/h9,14,17-24,28-29H,3,7-8,10-13,15-16,25-26H2,1-2,4-6H3,(H3,39,40,41,42,43,44)/b27-14+
• InChIKey: VIWGNPYXAGDPRV-MZJWZYIUSA-N
• XLogP: 9.61
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 145093183) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate.

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

The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate is C=C/C=C(\C)Nc1nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)n1.

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

The InChIKey is VIWGNPYXAGDPRV-MZJWZYIUSA-N. The full InChI is InChI=1S/C38H52N6O4/c1-7-12-15-28(10-4)25-47-34(45)30-17-21-32(22-18-30)40-37-42-36(39-27(6)14-9-3)43-38(44-37)41-33-23-19-31(20-24-33)35(46)48-26-29(11-5)16-13-8-2/h9,14,17-24,28-29H,3,7-8,10-13,15-16,25-26H2,1-2,4-6H3,(H3,39,40,41,42,43,44)/b27-14+.

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

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 656.87 g/mol, XLogP of 9.61, 21 rotatable bonds, 3 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-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 145093183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).