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

C55H71N7O7 — CID 134214855

IUPAC2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1
InChIInChI=1S/C55H71N7O7/c1-7-13-16-38(10-4)35-67-50(64)42-21-29-45(30-22-42)56-49(63)41-19-27-46(28-20-41)57-53-60-54(58-47-31-23-43(24-32-47)51(65)68-36-39(11-5)17-14-8-2)62-55(61-53)59-48-33-25-44(26-34-48)52(66)69-37-40(12-6)18-15-9-3/h19-34,38-40H,7-18,35-37H2,1-6H3,(H,56,63)(H3,57,58,59,60,61,62)
InChIKeyVSMRWUYOQNPDLS-UHFFFAOYSA-N
MW942.22 g/mol
LogP13.47
Rot. Bonds29

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

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 134214855) has the molecular formula C55H71N7O7 and a molecular weight of 942.22 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID134214855
Molecular FormulaC55H71N7O7
Molecular Weight942.22 g/mol
Exact Mass941.54
IUPAC Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1
InChIInChI=1S/C55H71N7O7/c1-7-13-16-38(10-4)35-67-50(64)42-21-29-45(30-22-42)56-49(63)41-19-27-46(28-20-41)57-53-60-54(58-47-31-23-43(24-32-47)51(65)68-36-39(11-5)17-14-8-2)62-55(61-53)59-48-33-25-44(26-34-48)52(66)69-37-40(12-6)18-15-9-3/h19-34,38-40H,7-18,35-37H2,1-6H3,(H,56,63)(H3,57,58,59,60,61,62)
InChIKeyVSMRWUYOQNPDLS-UHFFFAOYSA-N
XLogP13.47
TPSA182.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.22
LogP ≤ 513.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 134214855) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is VSMRWUYOQNPDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71N7O7/c1-7-13-16-38(10-4)35-67-50(64)42-21-29-45(30-22-42)56-49(63)41-19-27-46(28-20-41)57-53-60-54(58-47-31-23-43(24-32-47)51(65)68-36-39(11-5)17-14-8-2)62-55(61-53)59-48-33-25-44(26-34-48)52(66)69-37-40(12-6)18-15-9-3/h19-34,38-40H,7-18,35-37H2,1-6H3,(H,56,63)(H3,57,58,59,60,61,62).
What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 942.22 g/mol, XLogP of 13.47, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 134214855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).