2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid

C18H19BrO3 — CID 68886637

IUPAC2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(CBr)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H19BrO3/c1-18(2,17(20)21)22-15-10-8-14(9-11-15)16(12-19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,20,21)
InChIKeyOJDYHMLTFSOERR-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid

2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid (PubChem CID 68886637) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
PubChem CID68886637
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(CBr)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H19BrO3/c1-18(2,17(20)21)22-15-10-8-14(9-11-15)16(12-19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,20,21)
InChIKeyOJDYHMLTFSOERR-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid (CID 68886637) is 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C(CBr)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is OJDYHMLTFSOERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-18(2,17(20)21)22-15-10-8-14(9-11-15)16(12-19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid?
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 363.25 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).