methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate

C14H11BrO4 — CID 23147058

IUPACmethyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
SMILESCOC(=O)c1c(Br)c(O)cc(O)c1-c1ccccc1
InChIInChI=1S/C14H11BrO4/c1-19-14(18)12-11(8-5-3-2-4-6-8)9(16)7-10(17)13(12)15/h2-7,16-17H,1H3
InChIKeyHXMINTALCHDMSD-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate

methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate (PubChem CID 23147058) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
PubChem CID23147058
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Namemethyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
SMILESCOC(=O)c1c(Br)c(O)cc(O)c1-c1ccccc1
InChIInChI=1S/C14H11BrO4/c1-19-14(18)12-11(8-5-3-2-4-6-8)9(16)7-10(17)13(12)15/h2-7,16-17H,1H3
InChIKeyHXMINTALCHDMSD-UHFFFAOYSA-N
XLogP3.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate?
The IUPAC name of methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate (CID 23147058) is methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate.
What is the SMILES notation for methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate?
The canonical SMILES for methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate is COC(=O)c1c(Br)c(O)cc(O)c1-c1ccccc1.
What is the InChIKey of methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate?
The InChIKey is HXMINTALCHDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c1-19-14(18)12-11(8-5-3-2-4-6-8)9(16)7-10(17)13(12)15/h2-7,16-17H,1H3.
What are the key properties of methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate?
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate has a molecular weight of 323.14 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate is sourced from PubChem (CID 23147058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).