2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid

C11H11BrO4 — CID 88766857

IUPAC2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
SMILESO=C(O)C(Br)C(=O)OCCc1ccccc1
InChIInChI=1S/C11H11BrO4/c12-9(10(13)14)11(15)16-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyOSEBXVAVYWWKAL-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.62
Rot. Bonds5

About 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid

2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid (PubChem CID 88766857) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid.

Molecular Properties

Compound Name2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
PubChem CID88766857
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
SMILESO=C(O)C(Br)C(=O)OCCc1ccccc1
InChIInChI=1S/C11H11BrO4/c12-9(10(13)14)11(15)16-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyOSEBXVAVYWWKAL-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
2-phenylethyl acetate
CID 7654
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
CID 123103841
acetic acid;2-phenylethyl acetate
CID 174791962
2-phenylethyl 2-(3,5-dihydroxyphenyl)propanoate
CID 66702239
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid?
The IUPAC name of 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid (CID 88766857) is 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid.
What is the SMILES notation for 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid?
The canonical SMILES for 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid is O=C(O)C(Br)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid?
The InChIKey is OSEBXVAVYWWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-9(10(13)14)11(15)16-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid?
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid is sourced from PubChem (CID 88766857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).