2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate

C17H15BrO3 — CID 4028688

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESC1=CC=C(C=C1)CCC(=O)OCC(=O)C2=CC=C(C=C2)Br
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
MW347.20 g/mol
LogP4.10
Rot. Bonds7

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 347.20 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate
PubChem CID4028688
Molecular FormulaC17H15BrO3
Molecular Weight347.20 g/mol
Exact Mass346.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESC1=CC=C(C=C1)CCC(=O)OCC(=O)C2=CC=C(C=C2)Br
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
XLogP4.10
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.10
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 C1=CC=C(C=C1)CCC(=O)OCC(=O)C2=CC=C(C=C2)Br.
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 347.20 g/mol, XLogP of 4.10, 7 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).