methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate

C17H17BrO4 — CID 44586772

IUPACmethyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CCc2cc(OC)ccc2Br)ccc1O
InChIInChI=1S/C17H17BrO4/c1-21-13-6-7-15(18)12(10-13)5-3-11-4-8-16(19)14(9-11)17(20)22-2/h4,6-10,19H,3,5H2,1-2H3
InChIKeyIVBHSQLRPKYXQG-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.74
Rot. Bonds5

About methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate

methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate (PubChem CID 44586772) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
PubChem CID44586772
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CCc2cc(OC)ccc2Br)ccc1O
InChIInChI=1S/C17H17BrO4/c1-21-13-6-7-15(18)12(10-13)5-3-11-4-8-16(19)14(9-11)17(20)22-2/h4,6-10,19H,3,5H2,1-2H3
InChIKeyIVBHSQLRPKYXQG-UHFFFAOYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate (CID 44586772) is methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate is COC(=O)c1cc(CCc2cc(OC)ccc2Br)ccc1O.
What is the InChIKey of methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate?
The InChIKey is IVBHSQLRPKYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-21-13-6-7-15(18)12(10-13)5-3-11-4-8-16(19)14(9-11)17(20)22-2/h4,6-10,19H,3,5H2,1-2H3.
What are the key properties of methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate?
methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate has a molecular weight of 365.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate is sourced from PubChem (CID 44586772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).