methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate

C12H14BrClO3 — CID 83230986

IUPACmethyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO3/c1-7(5-11(15)17-2)12(16)8-3-4-10(14)9(13)6-8/h3-4,6-7,12,16H,5H2,1-2H3
InChIKeyCMBQIRGFJYIXAE-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.34
Rot. Bonds4

About methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate

methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate (PubChem CID 83230986) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
PubChem CID83230986
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Namemethyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO3/c1-7(5-11(15)17-2)12(16)8-3-4-10(14)9(13)6-8/h3-4,6-7,12,16H,5H2,1-2H3
InChIKeyCMBQIRGFJYIXAE-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
methyl 2-(3-bromo-4-chlorophenyl)-2-(butan-2-ylamino)acetate
CID 83230709
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
3-amino-1-(4-bromo-3-chlorophenyl)-2-methylpropan-1-ol
CID 81308238
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
1-(3-bromo-4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 83240387
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(1S,2R)-1-amino-1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267803

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate (CID 83230986) is methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate is COC(=O)CC(C)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate?
The InChIKey is CMBQIRGFJYIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-7(5-11(15)17-2)12(16)8-3-4-10(14)9(13)6-8/h3-4,6-7,12,16H,5H2,1-2H3.
What are the key properties of methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate?
methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate has a molecular weight of 321.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate is sourced from PubChem (CID 83230986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).