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

C40H51N7O5 — CID 59071758

IUPAC2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(CN=O)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C40H51N7O5/c1-5-9-11-28(7-3)26-51-36(48)31-15-21-34(22-16-31)43-39-45-38(42-33-19-13-30(14-20-33)25-41-50)46-40(47-39)44-35-23-17-32(18-24-35)37(49)52-27-29(8-4)12-10-6-2/h13-24,28-29H,5-12,25-27H2,1-4H3,(H3,42,43,44,45,46,47)
InChIKeyVYBHXRYMHGRFBM-UHFFFAOYSA-N
MW709.89 g/mol
LogP10.12
Rot. Bonds22

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

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59071758) has the molecular formula C40H51N7O5 and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59071758
Molecular FormulaC40H51N7O5
Molecular Weight709.89 g/mol
Exact Mass709.40
IUPAC Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(CN=O)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C40H51N7O5/c1-5-9-11-28(7-3)26-51-36(48)31-15-21-34(22-16-31)43-39-45-38(42-33-19-13-30(14-20-33)25-41-50)46-40(47-39)44-35-23-17-32(18-24-35)37(49)52-27-29(8-4)12-10-6-2/h13-24,28-29H,5-12,25-27H2,1-4H3,(H3,42,43,44,45,46,47)
InChIKeyVYBHXRYMHGRFBM-UHFFFAOYSA-N
XLogP10.12
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane
CID 159737480
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 163772746
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
2-ethylhexyl 4-[[4-(4-acetylanilino)-6-(4-heptan-3-yloxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;molecular hydrogen;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 159921157
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
3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 139330395
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-formylbenzoate
CID 138566584

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 59071758) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)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-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(CN=O)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is VYBHXRYMHGRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O5/c1-5-9-11-28(7-3)26-51-36(48)31-15-21-34(22-16-31)43-39-45-38(42-33-19-13-30(14-20-33)25-41-50)46-40(47-39)44-35-23-17-32(18-24-35)37(49)52-27-29(8-4)12-10-6-2/h13-24,28-29H,5-12,25-27H2,1-4H3,(H3,42,43,44,45,46,47).
What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 709.89 g/mol, XLogP of 10.12, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59071758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).