[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate

C16H15BrO4 — CID 77468326

IUPAC[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCC(O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO4/c1-11(18)21-16-5-3-2-4-15(16)20-10-14(19)12-6-8-13(17)9-7-12/h2-9,14,19H,10H2,1H3
InChIKeyBOLVPMREJDKZMG-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.49
Rot. Bonds5

About [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate

[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate (PubChem CID 77468326) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
PubChem CID77468326
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCC(O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO4/c1-11(18)21-16-5-3-2-4-15(16)20-10-14(19)12-6-8-13(17)9-7-12/h2-9,14,19H,10H2,1H3
InChIKeyBOLVPMREJDKZMG-UHFFFAOYSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate?
The IUPAC name of [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate (CID 77468326) is [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate.
What is the SMILES notation for [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate?
The canonical SMILES for [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate is CC(=O)Oc1ccccc1OCC(O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate?
The InChIKey is BOLVPMREJDKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-11(18)21-16-5-3-2-4-15(16)20-10-14(19)12-6-8-13(17)9-7-12/h2-9,14,19H,10H2,1H3.
What are the key properties of [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate?
[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate has a molecular weight of 351.20 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate is sourced from PubChem (CID 77468326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).