6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

C44H52N6O6 — CID 14029091

IUPAC6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C44H52N6O6/c1-43(2,3)31-25-29(27-37(41(31)53)49-45-33-15-9-10-16-34(33)46-49)19-21-39(51)55-23-13-7-8-14-24-56-40(52)22-20-30-26-32(44(4,5)6)42(54)38(28-30)50-47-35-17-11-12-18-36(35)48-50/h9-12,15-18,25-28,53-54H,7-8,13-14,19-24H2,1-6H3
InChIKeyYCXWBQABHUXAAO-UHFFFAOYSA-N
MW760.94 g/mol
LogP8.37
Rot. Bonds15

About 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 14029091) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID14029091
Molecular FormulaC44H52N6O6
Molecular Weight760.94 g/mol
Exact Mass760.39
IUPAC Name6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C44H52N6O6/c1-43(2,3)31-25-29(27-37(41(31)53)49-45-33-15-9-10-16-34(33)46-49)19-21-39(51)55-23-13-7-8-14-24-56-40(52)22-20-30-26-32(44(4,5)6)42(54)38(28-30)50-47-35-17-11-12-18-36(35)48-50/h9-12,15-18,25-28,53-54H,7-8,13-14,19-24H2,1-6H3
InChIKeyYCXWBQABHUXAAO-UHFFFAOYSA-N
XLogP8.37
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 14029091) is 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is YCXWBQABHUXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O6/c1-43(2,3)31-25-29(27-37(41(31)53)49-45-33-15-9-10-16-34(33)46-49)19-21-39(51)55-23-13-7-8-14-24-56-40(52)22-20-30-26-32(44(4,5)6)42(54)38(28-30)50-47-35-17-11-12-18-36(35)48-50/h9-12,15-18,25-28,53-54H,7-8,13-14,19-24H2,1-6H3.
What are the key properties of 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 760.94 g/mol, XLogP of 8.37, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 14029091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).