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

C17H15BrO3 — CID 4028688

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2
InChIKeyMKBUTWWNSNRBDT-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.81
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 4028688) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate
PubChem CID4028688
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2
InChIKeyMKBUTWWNSNRBDT-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.81
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] 3-phenylpropanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate (CID 4028688) is [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate is O=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is MKBUTWWNSNRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 347.21 g/mol, XLogP of 3.81, 6 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] 3-phenylpropanoate is sourced from PubChem (CID 4028688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).