ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

C48H68N4O6 — CID 136642944

IUPACethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCCCCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C48H68N4O6/c1-4-7-9-11-13-15-17-19-21-23-33-57-39-29-31-41(43(53)35-39)45-50-46(52-48(51-45)49-38-27-25-37(26-28-38)47(55)56-6-3)42-32-30-40(36-44(42)54)58-34-24-22-20-18-16-14-12-10-8-5-2/h25-32,35-36,53-54H,4-24,33-34H2,1-3H3,(H,49,50,51,52)
InChIKeyGLCNGNZNFUTVGV-UHFFFAOYSA-N
MW797.09 g/mol
LogP13.14
Rot. Bonds30

About ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 136642944) has the molecular formula C48H68N4O6 and a molecular weight of 797.09 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID136642944
Molecular FormulaC48H68N4O6
Molecular Weight797.09 g/mol
Exact Mass796.51
IUPAC Nameethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCCCCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C48H68N4O6/c1-4-7-9-11-13-15-17-19-21-23-33-57-39-29-31-41(43(53)35-39)45-50-46(52-48(51-45)49-38-27-25-37(26-28-38)47(55)56-6-3)42-32-30-40(36-44(42)54)58-34-24-22-20-18-16-14-12-10-8-5-2/h25-32,35-36,53-54H,4-24,33-34H2,1-3H3,(H,49,50,51,52)
InChIKeyGLCNGNZNFUTVGV-UHFFFAOYSA-N
XLogP13.14
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4,6-bis[2-hydroxy-4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 135484163
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;methyl 4-[[4,6-bis(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 159906215
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
CID 58150958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 136642944) is ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is CCCCCCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCCCCCC)cc3O)n2)c(O)c1.
What is the InChIKey of ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is GLCNGNZNFUTVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N4O6/c1-4-7-9-11-13-15-17-19-21-23-33-57-39-29-31-41(43(53)35-39)45-50-46(52-48(51-45)49-38-27-25-37(26-28-38)47(55)56-6-3)42-32-30-40(36-44(42)54)58-34-24-22-20-18-16-14-12-10-8-5-2/h25-32,35-36,53-54H,4-24,33-34H2,1-3H3,(H,49,50,51,52).
What are the key properties of ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 797.09 g/mol, XLogP of 13.14, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis(4-dodecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 136642944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).