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

C49H67N5O6 — CID 58150955

IUPAC2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C49H67N5O6/c1-7-13-16-35(10-4)32-58-45(55)39-21-19-38(20-22-39)31-44-52-48(50-42-27-23-40(24-28-42)46(56)59-33-36(11-5)17-14-8-2)54-49(53-44)51-43-29-25-41(26-30-43)47(57)60-34-37(12-6)18-15-9-3/h19-30,35-37H,7-18,31-34H2,1-6H3,(H2,50,51,52,53,54)
InChIKeyYLMPFWILYDUYKH-UHFFFAOYSA-N
MW822.10 g/mol
LogP12.07
Rot. Bonds27

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

2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58150955) has the molecular formula C49H67N5O6 and a molecular weight of 822.10 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate
PubChem CID58150955
Molecular FormulaC49H67N5O6
Molecular Weight822.10 g/mol
Exact Mass821.51
IUPAC Name2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C49H67N5O6/c1-7-13-16-35(10-4)32-58-45(55)39-21-19-38(20-22-39)31-44-52-48(50-42-27-23-40(24-28-42)46(56)59-33-36(11-5)17-14-8-2)54-49(53-44)51-43-29-25-41(26-30-43)47(57)60-34-37(12-6)18-15-9-3/h19-30,35-37H,7-18,31-34H2,1-6H3,(H2,50,51,52,53,54)
InChIKeyYLMPFWILYDUYKH-UHFFFAOYSA-N
XLogP12.07
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.10
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

Ethylhexyl triazone
CID 159201
Iscotrizinol
CID 9810816
Stk008107
CID 694929
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
CID 7593228
Methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44515696
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
CID 2545084
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
CID 2545090
(4-Amino-6-(4-tolylamino)-[1,3,5]triazin-2-yl)methyl 4-nitrobenzoate
CID 26733807
Ethyl 4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014860
4-[[4-(4-Carboxyanilino)-6-phenyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 164617042

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 58150955) is 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate is CCCCC(CC)COC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate?
The InChIKey is YLMPFWILYDUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N5O6/c1-7-13-16-35(10-4)32-58-45(55)39-21-19-38(20-22-39)31-44-52-48(50-42-27-23-40(24-28-42)46(56)59-33-36(11-5)17-14-8-2)54-49(53-44)51-43-29-25-41(26-30-43)47(57)60-34-37(12-6)18-15-9-3/h19-30,35-37H,7-18,31-34H2,1-6H3,(H2,50,51,52,53,54).
What are the key properties of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate?
2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 822.10 g/mol, XLogP of 12.07, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58150955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).