2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid

C11H11BrO4 — CID 23372308

IUPAC2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO4/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyHSPDQHLWRRLNPS-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid

2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid (PubChem CID 23372308) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
PubChem CID23372308
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO4/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyHSPDQHLWRRLNPS-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid (CID 23372308) is 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is HSPDQHLWRRLNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid?
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 23372308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).