[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate

C21H15BrO4 — CID 7701050

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
SMILESO=C(COC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO4/c22-17-11-9-15(10-12-17)20(23)14-25-21(24)16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVMHXTVIFLCTYTF-UHFFFAOYSA-N
MW411.25 g/mol
LogP5.28
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate

[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate (PubChem CID 7701050) has the molecular formula C21H15BrO4 and a molecular weight of 411.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
PubChem CID7701050
Molecular FormulaC21H15BrO4
Molecular Weight411.25 g/mol
Exact Mass410.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
SMILESO=C(COC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO4/c22-17-11-9-15(10-12-17)20(23)14-25-21(24)16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVMHXTVIFLCTYTF-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
CID 3876519
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(methylamino)-2-oxoethyl] 3-phenoxybenzoate
CID 2427068
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
phenacyl 3-bromo-4-methylbenzoate
CID 882326
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate (CID 7701050) is [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate is O=C(COC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate?
The InChIKey is VMHXTVIFLCTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO4/c22-17-11-9-15(10-12-17)20(23)14-25-21(24)16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate has a molecular weight of 411.25 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate is sourced from PubChem (CID 7701050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).