methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate

C16H15BrO4 — CID 174988866

IUPACmethyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(C(C)c2ccc(O)cc2O)c1
InChIInChI=1S/C16H15BrO4/c1-9(12-5-4-11(18)8-15(12)19)13-7-10(16(20)21-2)3-6-14(13)17/h3-9,18-19H,1-2H3
InChIKeyQXVBPRZJHDFVSY-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.80
Rot. Bonds3

About methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate

methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate (PubChem CID 174988866) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
PubChem CID174988866
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Namemethyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(C(C)c2ccc(O)cc2O)c1
InChIInChI=1S/C16H15BrO4/c1-9(12-5-4-11(18)8-15(12)19)13-7-10(16(20)21-2)3-6-14(13)17/h3-9,18-19H,1-2H3
InChIKeyQXVBPRZJHDFVSY-UHFFFAOYSA-N
XLogP3.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
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methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 3-(dicyanomethyl)-4-hydroxybenzoate
CID 135044304
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate
CID 125143785
CID 159177716
CID 159177716
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate (CID 174988866) is methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate is COC(=O)c1ccc(Br)c(C(C)c2ccc(O)cc2O)c1.
What is the InChIKey of methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate?
The InChIKey is QXVBPRZJHDFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-9(12-5-4-11(18)8-15(12)19)13-7-10(16(20)21-2)3-6-14(13)17/h3-9,18-19H,1-2H3.
What are the key properties of methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate?
methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate has a molecular weight of 351.20 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[1-(2,4-dihydroxyphenyl)ethyl]benzoate is sourced from PubChem (CID 174988866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).