[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate

C36H38O6 — CID 23044353

IUPAC[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate
SMILESCC(c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O)c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H38O6/c1-22(27-18-25(20-29(31(27)37)35(2,3)4)41-33(39)23-14-10-8-11-15-23)28-19-26(21-30(32(28)38)36(5,6)7)42-34(40)24-16-12-9-13-17-24/h8-22,37-38H,1-7H3
InChIKeyVOSPSPOAABFOHL-UHFFFAOYSA-N
MW566.69 g/mol
LogP8.28
Rot. Bonds6

About [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate

[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate (PubChem CID 23044353) has the molecular formula C36H38O6 and a molecular weight of 566.69 g/mol. Its IUPAC name is [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate
PubChem CID23044353
Molecular FormulaC36H38O6
Molecular Weight566.69 g/mol
Exact Mass566.27
IUPAC Name[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate
SMILESCC(c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O)c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H38O6/c1-22(27-18-25(20-29(31(27)37)35(2,3)4)41-33(39)23-14-10-8-11-15-23)28-19-26(21-30(32(28)38)36(5,6)7)42-34(40)24-16-12-9-13-17-24/h8-22,37-38H,1-7H3
InChIKeyVOSPSPOAABFOHL-UHFFFAOYSA-N
XLogP8.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butylphenyl) benzoate
CID 734595
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
phenyl 4-tert-butylbenzoate
CID 733785
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
CID 163483131
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
cobalt(2+);phenyl benzoate;diacetate
CID 163661272

Frequently Asked Questions

What is the IUPAC name of [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate?
The IUPAC name of [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate (CID 23044353) is [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate.
What is the SMILES notation for [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate?
The canonical SMILES for [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate is CC(c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O)c1cc(OC(=O)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate?
The InChIKey is VOSPSPOAABFOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O6/c1-22(27-18-25(20-29(31(27)37)35(2,3)4)41-33(39)23-14-10-8-11-15-23)28-19-26(21-30(32(28)38)36(5,6)7)42-34(40)24-16-12-9-13-17-24/h8-22,37-38H,1-7H3.
What are the key properties of [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate?
[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate has a molecular weight of 566.69 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate is sourced from PubChem (CID 23044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).