[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate

C22H15BrO5 — CID 1218403

IUPAC[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H15BrO5/c23-18-8-4-7-17(13-18)21(25)27-14-20(24)15-9-11-19(12-10-15)28-22(26)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyNACOTZLUJKBVAO-UHFFFAOYSA-N
MW439.26 g/mol
LogP4.71
Rot. Bonds6

About [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate (PubChem CID 1218403) has the molecular formula C22H15BrO5 and a molecular weight of 439.26 g/mol. Its IUPAC name is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
PubChem CID1218403
Molecular FormulaC22H15BrO5
Molecular Weight439.26 g/mol
Exact Mass438.01
IUPAC Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H15BrO5/c23-18-8-4-7-17(13-18)21(25)27-14-20(24)15-9-11-19(12-10-15)28-22(26)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyNACOTZLUJKBVAO-UHFFFAOYSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
CID 7662912
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
CID 1218977
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate (CID 1218403) is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is NACOTZLUJKBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO5/c23-18-8-4-7-17(13-18)21(25)27-14-20(24)15-9-11-19(12-10-15)28-22(26)16-5-2-1-3-6-16/h1-13H,14H2.
What are the key properties of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate?
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 439.26 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 1218403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).