ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate

C12H13Br2FO4 — CID 171898499

IUPACethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H13Br2FO4/c1-2-19-10(17)5-9(16)12(18)11-7(13)3-6(15)4-8(11)14/h3-4,9,12,16,18H,2,5H2,1H3
InChIKeyJPGBFBADYBGOOE-UHFFFAOYSA-N
MW400.04 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate

ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171898499) has the molecular formula C12H13Br2FO4 and a molecular weight of 400.04 g/mol. Its IUPAC name is ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171898499
Molecular FormulaC12H13Br2FO4
Molecular Weight400.04 g/mol
Exact Mass397.92
IUPAC Nameethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H13Br2FO4/c1-2-19-10(17)5-9(16)12(18)11-7(13)3-6(15)4-8(11)14/h3-4,9,12,16,18H,2,5H2,1H3
InChIKeyJPGBFBADYBGOOE-UHFFFAOYSA-N
XLogP2.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.04
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
4-(2-bromo-4,6-difluorophenyl)-3,4-dihydroxybutanamide
CID 171900289
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate (CID 171898499) is ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1c(Br)cc(F)cc1Br.
What is the InChIKey of ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is JPGBFBADYBGOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO4/c1-2-19-10(17)5-9(16)12(18)11-7(13)3-6(15)4-8(11)14/h3-4,9,12,16,18H,2,5H2,1H3.
What are the key properties of ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 400.04 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).