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

C30H27N3O9 — CID 14044296

IUPACethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC)cc3)nc(Oc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C30H27N3O9/c1-4-37-25(34)19-7-13-22(14-8-19)40-28-31-29(41-23-15-9-20(10-16-23)26(35)38-5-2)33-30(32-28)42-24-17-11-21(12-18-24)27(36)39-6-3/h7-18H,4-6H2,1-3H3
InChIKeyAGQRRNUETSEZDF-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.78
Rot. Bonds12

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

ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 14044296) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID14044296
Molecular FormulaC30H27N3O9
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Nameethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC)cc3)nc(Oc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C30H27N3O9/c1-4-37-25(34)19-7-13-22(14-8-19)40-28-31-29(41-23-15-9-20(10-16-23)26(35)38-5-2)33-30(32-28)42-24-17-11-21(12-18-24)27(36)39-6-3/h7-18H,4-6H2,1-3H3
InChIKeyAGQRRNUETSEZDF-UHFFFAOYSA-N
XLogP5.78
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (CID 14044296) is ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC)cc3)nc(Oc3ccc(C(=O)OCC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is AGQRRNUETSEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O9/c1-4-37-25(34)19-7-13-22(14-8-19)40-28-31-29(41-23-15-9-20(10-16-23)26(35)38-5-2)33-30(32-28)42-24-17-11-21(12-18-24)27(36)39-6-3/h7-18H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 573.56 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 14044296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).