ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate

C39H49N3O4 — CID 135740038

IUPACethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
SMILESCCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1OCC(=O)OCC
InChIInChI=1S/C39H49N3O4/c1-9-11-12-13-14-28-23-31(32(43)24-33(28)46-25-34(44)45-10-2)37-41-35(26-15-19-29(20-16-26)38(3,4)5)40-36(42-37)27-17-21-30(22-18-27)39(6,7)8/h15-24,43H,9-14,25H2,1-8H3
InChIKeyBLBFUFYQFAIIQR-UHFFFAOYSA-N
MW623.84 g/mol
LogP9.24
Rot. Bonds12

About ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate

ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate (PubChem CID 135740038) has the molecular formula C39H49N3O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
PubChem CID135740038
Molecular FormulaC39H49N3O4
Molecular Weight623.84 g/mol
Exact Mass623.37
IUPAC Nameethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
SMILESCCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1OCC(=O)OCC
InChIInChI=1S/C39H49N3O4/c1-9-11-12-13-14-28-23-31(32(43)24-33(28)46-25-34(44)45-10-2)37-41-35(26-15-19-29(20-16-26)38(3,4)5)40-36(42-37)27-17-21-30(22-18-27)39(6,7)8/h15-24,43H,9-14,25H2,1-8H3
InChIKeyBLBFUFYQFAIIQR-UHFFFAOYSA-N
XLogP9.24
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate (CID 135740038) is ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate is CCCCCCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(O)cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate?
The InChIKey is BLBFUFYQFAIIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O4/c1-9-11-12-13-14-28-23-31(32(43)24-33(28)46-25-34(44)45-10-2)37-41-35(26-15-19-29(20-16-26)38(3,4)5)40-36(42-37)27-17-21-30(22-18-27)39(6,7)8/h15-24,43H,9-14,25H2,1-8H3.
What are the key properties of ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate?
ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate has a molecular weight of 623.84 g/mol, XLogP of 9.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate is sourced from PubChem (CID 135740038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).