[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate

C22H17BrO4 — CID 18276849

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrO4/c23-19-12-10-17(11-13-19)21(24)15-27-22(25)18-8-6-16(7-9-18)14-26-20-4-2-1-3-5-20/h1-13H,14-15H2
InChIKeyXUAYCGFBKHJTPC-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.07
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate (PubChem CID 18276849) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
PubChem CID18276849
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrO4/c23-19-12-10-17(11-13-19)21(24)15-27-22(25)18-8-6-16(7-9-18)14-26-20-4-2-1-3-5-20/h1-13H,14-15H2
InChIKeyXUAYCGFBKHJTPC-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
CID 126190799
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126186853
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
benzyl 4-bromobenzoate
CID 603177
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
[2-(diethylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 55308373

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate (CID 18276849) is [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate is O=C(COC(=O)c1ccc(COc2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The InChIKey is XUAYCGFBKHJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-19-12-10-17(11-13-19)21(24)15-27-22(25)18-8-6-16(7-9-18)14-26-20-4-2-1-3-5-20/h1-13H,14-15H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate has a molecular weight of 425.28 g/mol, XLogP of 5.07, 7 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] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 18276849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).