methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate

C11H11BrF2O4 — CID 171896702

IUPACmethyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF2O4/c1-18-10(16)4-9(15)11(17)5-2-8(14)6(12)3-7(5)13/h2-3,9,11,15,17H,4H2,1H3
InChIKeyGPEOTJOABUJWLN-UHFFFAOYSA-N
MW325.11 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate

methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896702) has the molecular formula C11H11BrF2O4 and a molecular weight of 325.11 g/mol. Its IUPAC name is methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171896702
Molecular FormulaC11H11BrF2O4
Molecular Weight325.11 g/mol
Exact Mass323.98
IUPAC Namemethyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF2O4/c1-18-10(16)4-9(15)11(17)5-2-8(14)6(12)3-7(5)13/h2-3,9,11,15,17H,4H2,1H3
InChIKeyGPEOTJOABUJWLN-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate (CID 171896702) is methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(F)c(Br)cc1F.
What is the InChIKey of methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is GPEOTJOABUJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O4/c1-18-10(16)4-9(15)11(17)5-2-8(14)6(12)3-7(5)13/h2-3,9,11,15,17H,4H2,1H3.
What are the key properties of methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 325.11 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).