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

C40H44N6O6 — CID 22319942

IUPAC2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3
InChIKeyWITVVAMVOACPCX-UHFFFAOYSA-N
MW704.83 g/mol
LogP6.81
Rot. Bonds11

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

2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 22319942) has the molecular formula C40H44N6O6 and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID22319942
Molecular FormulaC40H44N6O6
Molecular Weight704.83 g/mol
Exact Mass704.33
IUPAC Name2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3
InChIKeyWITVVAMVOACPCX-UHFFFAOYSA-N
XLogP6.81
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 56.81
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 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 22319942) is 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is WITVVAMVOACPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3.
What are the key properties of 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 704.83 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 22319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).