ethyl 3-(4-bromophenyl)propanoate

C11H13BrO2 — CID 12731927

IUPACethyl 3-(4-bromophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeySTMHGPFYLQOGJD-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.94
Rot. Bonds4

About ethyl 3-(4-bromophenyl)propanoate

ethyl 3-(4-bromophenyl)propanoate (PubChem CID 12731927) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)propanoate
PubChem CID12731927
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Nameethyl 3-(4-bromophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeySTMHGPFYLQOGJD-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)propanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)propanoate (CID 12731927) is ethyl 3-(4-bromophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)propanoate is CCOC(=O)CCc1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)propanoate?
The InChIKey is STMHGPFYLQOGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)propanoate?
ethyl 3-(4-bromophenyl)propanoate has a molecular weight of 257.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)propanoate is sourced from PubChem (CID 12731927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).