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

C40H52N4O4 — CID 15825509

IUPACethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C40H52N4O4/c1-4-7-9-11-13-15-29-47-35-25-19-31(20-26-35)37-42-38(32-21-27-36(28-22-32)48-30-16-14-12-10-8-5-2)44-40(43-37)41-34-23-17-33(18-24-34)39(45)46-6-3/h17-28H,4-16,29-30H2,1-3H3,(H,41,42,43,44)
InChIKeyQLCRHKCIVUVWFF-UHFFFAOYSA-N
MW652.88 g/mol
LogP10.60
Rot. Bonds22

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

ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 15825509) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID15825509
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Nameethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C40H52N4O4/c1-4-7-9-11-13-15-29-47-35-25-19-31(20-26-35)37-42-38(32-21-27-36(28-22-32)48-30-16-14-12-10-8-5-2)44-40(43-37)41-34-23-17-33(18-24-34)39(45)46-6-3/h17-28H,4-16,29-30H2,1-3H3,(H,41,42,43,44)
InChIKeyQLCRHKCIVUVWFF-UHFFFAOYSA-N
XLogP10.60
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate (CID 15825509) is ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is CCCCCCCCOc1ccc(-c2nc(Nc3ccc(C(=O)OCC)cc3)nc(-c3ccc(OCCCCCCCC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is QLCRHKCIVUVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-4-7-9-11-13-15-29-47-35-25-19-31(20-26-35)37-42-38(32-21-27-36(28-22-32)48-30-16-14-12-10-8-5-2)44-40(43-37)41-34-23-17-33(18-24-34)39(45)46-6-3/h17-28H,4-16,29-30H2,1-3H3,(H,41,42,43,44).
What are the key properties of ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 652.88 g/mol, XLogP of 10.60, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 15825509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).