ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate

C12H14BrFO4 — CID 171898467

IUPACethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO4/c1-2-18-11(16)6-10(15)12(17)7-3-4-8(13)9(14)5-7/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyVKGKFKOOSWNOOJ-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171898467) has the molecular formula C12H14BrFO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171898467
Molecular FormulaC12H14BrFO4
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Nameethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO4/c1-2-18-11(16)6-10(15)12(17)7-3-4-8(13)9(14)5-7/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyVKGKFKOOSWNOOJ-UHFFFAOYSA-N
XLogP1.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 178130021
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate (CID 171898467) is ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is VKGKFKOOSWNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4/c1-2-18-11(16)6-10(15)12(17)7-3-4-8(13)9(14)5-7/h3-5,10,12,15,17H,2,6H2,1H3.
What are the key properties of ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 321.14 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).