methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate

C11H12BrClO4 — CID 171896669

IUPACmethyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClO4/c1-17-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12/h2-4,9,11,14,16H,5H2,1H3
InChIKeyDMQPGZFSROOXBY-UHFFFAOYSA-N
MW323.57 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate

methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896669) has the molecular formula C11H12BrClO4 and a molecular weight of 323.57 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
PubChem CID171896669
Molecular FormulaC11H12BrClO4
Molecular Weight323.57 g/mol
Exact Mass321.96
IUPAC Namemethyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClO4/c1-17-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12/h2-4,9,11,14,16H,5H2,1H3
InChIKeyDMQPGZFSROOXBY-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate (CID 171896669) is methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(Cl)cc1Br.
What is the InChIKey of methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is DMQPGZFSROOXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4/c1-17-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12/h2-4,9,11,14,16H,5H2,1H3.
What are the key properties of methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 323.57 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).