8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate

C50H60N6O8 — CID 139644424

IUPAC8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate
SMILESCC(=O)Oc1c(-n2nc3ccccc3n2)cc(C(C)C(=O)OCCCCCCCCOC(=O)C(C)c2cc(-n3nc4ccccc4n3)c(OC(C)=O)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C50H60N6O8/c1-31(35-27-37(49(5,6)7)45(63-33(3)57)43(29-35)55-51-39-21-15-16-22-40(39)52-55)47(59)61-25-19-13-11-12-14-20-26-62-48(60)32(2)36-28-38(50(8,9)10)46(64-34(4)58)44(30-36)56-53-41-23-17-18-24-42(41)54-56/h15-18,21-24,27-32H,11-14,19-20,25-26H2,1-10H3
InChIKeyBGQPJPRQBBQESS-UHFFFAOYSA-N
MW873.06 g/mol
LogP9.93
Rot. Bonds17

About 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate

8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate (PubChem CID 139644424) has the molecular formula C50H60N6O8 and a molecular weight of 873.06 g/mol. Its IUPAC name is 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate.

Molecular Properties

Compound Name8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate
PubChem CID139644424
Molecular FormulaC50H60N6O8
Molecular Weight873.06 g/mol
Exact Mass872.45
IUPAC Name8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate
SMILESCC(=O)Oc1c(-n2nc3ccccc3n2)cc(C(C)C(=O)OCCCCCCCCOC(=O)C(C)c2cc(-n3nc4ccccc4n3)c(OC(C)=O)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C50H60N6O8/c1-31(35-27-37(49(5,6)7)45(63-33(3)57)43(29-35)55-51-39-21-15-16-22-40(39)52-55)47(59)61-25-19-13-11-12-14-20-26-62-48(60)32(2)36-28-38(50(8,9)10)46(64-34(4)58)44(30-36)56-53-41-23-17-18-24-42(41)54-56/h15-18,21-24,27-32H,11-14,19-20,25-26H2,1-10H3
InChIKeyBGQPJPRQBBQESS-UHFFFAOYSA-N
XLogP9.93
TPSA166.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid
CID 70419067
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
pentyl (2S)-2-phenylpropanoate
CID 70845237

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate?
The IUPAC name of 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate (CID 139644424) is 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate.
What is the SMILES notation for 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate?
The canonical SMILES for 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate is CC(=O)Oc1c(-n2nc3ccccc3n2)cc(C(C)C(=O)OCCCCCCCCOC(=O)C(C)c2cc(-n3nc4ccccc4n3)c(OC(C)=O)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate?
The InChIKey is BGQPJPRQBBQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N6O8/c1-31(35-27-37(49(5,6)7)45(63-33(3)57)43(29-35)55-51-39-21-15-16-22-40(39)52-55)47(59)61-25-19-13-11-12-14-20-26-62-48(60)32(2)36-28-38(50(8,9)10)46(64-34(4)58)44(30-36)56-53-41-23-17-18-24-42(41)54-56/h15-18,21-24,27-32H,11-14,19-20,25-26H2,1-10H3.
What are the key properties of 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate?
8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate has a molecular weight of 873.06 g/mol, XLogP of 9.93, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate is sourced from PubChem (CID 139644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).