2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid

C11H13BrO5 — CID 894165

IUPAC2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
SMILESCCOc1cc(CO)c(Br)cc1OCC(=O)O
InChIInChI=1S/C11H13BrO5/c1-2-16-9-3-7(5-13)8(12)4-10(9)17-6-11(14)15/h3-4,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyHXTJKFGWUCMBNE-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.80
Rot. Bonds6

About 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid

2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid (PubChem CID 894165) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
PubChem CID894165
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
SMILESCCOc1cc(CO)c(Br)cc1OCC(=O)O
InChIInChI=1S/C11H13BrO5/c1-2-16-9-3-7(5-13)8(12)4-10(9)17-6-11(14)15/h3-4,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyHXTJKFGWUCMBNE-UHFFFAOYSA-N
XLogP1.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid (CID 894165) is 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid is CCOc1cc(CO)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid?
The InChIKey is HXTJKFGWUCMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-2-16-9-3-7(5-13)8(12)4-10(9)17-6-11(14)15/h3-4,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid?
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid has a molecular weight of 305.12 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid is sourced from PubChem (CID 894165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).