ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate

C12H15BrO4 — CID 171898431

IUPACethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO4/c1-2-17-11(15)7-10(14)12(16)8-5-3-4-6-9(8)13/h3-6,10,12,14,16H,2,7H2,1H3
InChIKeyFTGIIIJTZHGOBG-UHFFFAOYSA-N
MW303.15 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate

ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate (PubChem CID 171898431) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
PubChem CID171898431
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO4/c1-2-17-11(15)7-10(14)12(16)8-5-3-4-6-9(8)13/h3-6,10,12,14,16H,2,7H2,1H3
InChIKeyFTGIIIJTZHGOBG-UHFFFAOYSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate (CID 171898431) is ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccccc1Br.
What is the InChIKey of ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate?
The InChIKey is FTGIIIJTZHGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-2-17-11(15)7-10(14)12(16)8-5-3-4-6-9(8)13/h3-6,10,12,14,16H,2,7H2,1H3.
What are the key properties of ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate has a molecular weight of 303.15 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).