2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid

C14H17BrO5 — CID 103975091

IUPAC2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
SMILESCCOC(=O)C(CCOC)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H17BrO5/c1-3-20-13(18)14(12(16)17,8-9-19-2)10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyXTROJCIWDOQOMA-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.37
Rot. Bonds7

About 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid

2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid (PubChem CID 103975091) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
PubChem CID103975091
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
SMILESCCOC(=O)C(CCOC)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H17BrO5/c1-3-20-13(18)14(12(16)17,8-9-19-2)10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyXTROJCIWDOQOMA-UHFFFAOYSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
ethyl 2-(2-bromophenyl)-2-(2-methoxyethylamino)propanoate
CID 62540113
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid?
The IUPAC name of 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid (CID 103975091) is 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid is CCOC(=O)C(CCOC)(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid?
The InChIKey is XTROJCIWDOQOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-20-13(18)14(12(16)17,8-9-19-2)10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid?
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid is sourced from PubChem (CID 103975091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).