methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate

C14H10BrFO3 — CID 156807219

IUPACmethyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)ccc2O)c(F)c1
InChIInChI=1S/C14H10BrFO3/c1-19-14(18)8-2-4-10(12(16)6-8)11-7-9(15)3-5-13(11)17/h2-7,17H,1H3
InChIKeyXDPLVABMNWUOEC-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.75
Rot. Bonds2

About methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate

methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate (PubChem CID 156807219) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
PubChem CID156807219
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Namemethyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)ccc2O)c(F)c1
InChIInChI=1S/C14H10BrFO3/c1-19-14(18)8-2-4-10(12(16)6-8)11-7-9(15)3-5-13(11)17/h2-7,17H,1H3
InChIKeyXDPLVABMNWUOEC-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 2-(5-bromo-2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 82567133
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate (CID 156807219) is methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate is COC(=O)c1ccc(-c2cc(Br)ccc2O)c(F)c1.
What is the InChIKey of methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate?
The InChIKey is XDPLVABMNWUOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-19-14(18)8-2-4-10(12(16)6-8)11-7-9(15)3-5-13(11)17/h2-7,17H,1H3.
What are the key properties of methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate?
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate has a molecular weight of 325.13 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate is sourced from PubChem (CID 156807219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).