[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate

C21H15BrO3 — CID 1206099

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO3/c22-17-12-10-16(11-13-17)20(23)14-25-21(24)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyGIYRGGCYORYZNU-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.16
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate (PubChem CID 1206099) has the molecular formula C21H15BrO3 and a molecular weight of 395.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate
PubChem CID1206099
Molecular FormulaC21H15BrO3
Molecular Weight395.25 g/mol
Exact Mass394.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO3/c22-17-12-10-16(11-13-17)20(23)14-25-21(24)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyGIYRGGCYORYZNU-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate (CID 1206099) is [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate is O=C(COC(=O)c1ccccc1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate?
The InChIKey is GIYRGGCYORYZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO3/c22-17-12-10-16(11-13-17)20(23)14-25-21(24)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate has a molecular weight of 395.25 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylbenzoate is sourced from PubChem (CID 1206099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).