2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

C50H64N8O8 — CID 58607396

About 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58607396) has the molecular formula C50H64N8O8 and a molecular weight of 905.11 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 58607396
• Molecular Formula: C50H64N8O8
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.48
• IUPAC Name: 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(/C=C(\C(=O)NC(C)(C)C)C(=O)OCC)cc3)nc(Nc3ccc(/C=C(\C(=O)NC(C)(C)C)C(=O)OCC)cc3)n2)cc1
• InChI: InChI=1S/C50H64N8O8/c1-11-15-16-32(12-2)31-66-43(61)35-21-27-38(28-22-35)53-48-55-46(51-36-23-17-33(18-24-36)29-39(44(62)64-13-3)41(59)57-49(5,6)7)54-47(56-48)52-37-25-19-34(20-26-37)30-40(45(63)65-14-4)42(60)58-50(8,9)10/h17-30,32H,11-16,31H2,1-10H3,(H,57,59)(H,58,60)(H3,51,52,53,54,55,56)/b39-29+,40-30+
• InChIKey: OUNYDKCVRJUXAQ-NXRKLTDKSA-N
• XLogP: 9.20
• TPSA: 211.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.11
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 58607396) is 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(/C=C(\C(=O)NC(C)(C)C)C(=O)OCC)cc3)nc(Nc3ccc(/C=C(\C(=O)NC(C)(C)C)C(=O)OCC)cc3)n2)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is OUNYDKCVRJUXAQ-NXRKLTDKSA-N. The full InChI is InChI=1S/C50H64N8O8/c1-11-15-16-32(12-2)31-66-43(61)35-21-27-38(28-22-35)53-48-55-46(51-36-23-17-33(18-24-36)29-39(44(62)64-13-3)41(59)57-49(5,6)7)54-47(56-48)52-37-25-19-34(20-26-37)30-40(45(63)65-14-4)42(60)58-50(8,9)10/h17-30,32H,11-16,31H2,1-10H3,(H,57,59)(H,58,60)(H3,51,52,53,54,55,56)/b39-29+,40-30+.

What are the key properties of 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?

2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 905.11 g/mol, XLogP of 9.20, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58607396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).