[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate

C27H25BrO6 — CID 11092611

IUPAC[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CCC(C)(C)Br)c1O
InChIInChI=1S/C27H25BrO6/c1-17(29)23-22(34-26(32)19-12-8-5-9-13-19)16-21(20(24(23)30)14-15-27(2,3)28)33-25(31)18-10-6-4-7-11-18/h4-13,16,30H,14-15H2,1-3H3
InChIKeyLTIZGKFNAUFVDE-UHFFFAOYSA-N
MW525.40 g/mol
LogP6.14
Rot. Bonds8

About [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate

[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate (PubChem CID 11092611) has the molecular formula C27H25BrO6 and a molecular weight of 525.40 g/mol. Its IUPAC name is [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate
PubChem CID11092611
Molecular FormulaC27H25BrO6
Molecular Weight525.40 g/mol
Exact Mass524.08
IUPAC Name[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CCC(C)(C)Br)c1O
InChIInChI=1S/C27H25BrO6/c1-17(29)23-22(34-26(32)19-12-8-5-9-13-19)16-21(20(24(23)30)14-15-27(2,3)28)33-25(31)18-10-6-4-7-11-18/h4-13,16,30H,14-15H2,1-3H3
InChIKeyLTIZGKFNAUFVDE-UHFFFAOYSA-N
XLogP6.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate?
The IUPAC name of [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate (CID 11092611) is [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate.
What is the SMILES notation for [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate?
The canonical SMILES for [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate is CC(=O)c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c(CCC(C)(C)Br)c1O.
What is the InChIKey of [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate?
The InChIKey is LTIZGKFNAUFVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrO6/c1-17(29)23-22(34-26(32)19-12-8-5-9-13-19)16-21(20(24(23)30)14-15-27(2,3)28)33-25(31)18-10-6-4-7-11-18/h4-13,16,30H,14-15H2,1-3H3.
What are the key properties of [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate?
[4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate has a molecular weight of 525.40 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-5-benzoyloxy-2-(3-bromo-3-methylbutyl)-3-hydroxyphenyl] benzoate is sourced from PubChem (CID 11092611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).