methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate

C15H13BrO3 — CID 170794940

IUPACmethyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CO)cc2)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-19-15(18)13-8-12(6-7-14(13)16)11-4-2-10(9-17)3-5-11/h2-8,17H,9H2,1H3
InChIKeyYPZQGUXNIJYVEG-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate

methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate (PubChem CID 170794940) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
PubChem CID170794940
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Namemethyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(CO)cc2)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-19-15(18)13-8-12(6-7-14(13)16)11-4-2-10(9-17)3-5-11/h2-8,17H,9H2,1H3
InChIKeyYPZQGUXNIJYVEG-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
methyl 2-bromo-5-(cyclooctatetraenyl)benzoate
CID 90827911
[4-[3-bromo-4-(methoxymethyl)phenyl]phenyl]methanol
CID 172654460
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate (CID 170794940) is methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(CO)cc2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate?
The InChIKey is YPZQGUXNIJYVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-19-15(18)13-8-12(6-7-14(13)16)11-4-2-10(9-17)3-5-11/h2-8,17H,9H2,1H3.
What are the key properties of methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate?
methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate has a molecular weight of 321.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate is sourced from PubChem (CID 170794940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).