[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate

C21H17BrO4 — CID 46904842

IUPAC[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate
SMILESCC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(Br)cc3)c2)C1=O
InChIInChI=1S/C21H17BrO4/c1-21(2)12-16(23)11-18(19(21)24)14-4-3-5-17(10-14)26-20(25)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3
InChIKeyVEDMXCBKKGKJMH-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.62
Rot. Bonds3

About [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate

[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate (PubChem CID 46904842) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate
PubChem CID46904842
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate
SMILESCC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(Br)cc3)c2)C1=O
InChIInChI=1S/C21H17BrO4/c1-21(2)12-16(23)11-18(19(21)24)14-4-3-5-17(10-14)26-20(25)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3
InChIKeyVEDMXCBKKGKJMH-UHFFFAOYSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate?
The IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate (CID 46904842) is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate?
The canonical SMILES for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate is CC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(Br)cc3)c2)C1=O.
What is the InChIKey of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate?
The InChIKey is VEDMXCBKKGKJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-21(2)12-16(23)11-18(19(21)24)14-4-3-5-17(10-14)26-20(25)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3.
What are the key properties of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate?
[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate has a molecular weight of 413.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 46904842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).