1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone

C15H11BrO4 — CID 7847625

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrO4/c16-11-3-1-2-4-13(11)18-8-12(17)10-5-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2
InChIKeySEIILRIFXIPXCJ-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.44
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone

1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone (PubChem CID 7847625) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone
PubChem CID7847625
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrO4/c16-11-3-1-2-4-13(11)18-8-12(17)10-5-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2
InChIKeySEIILRIFXIPXCJ-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone (CID 7847625) is 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone is O=C(COc1ccccc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone?
The InChIKey is SEIILRIFXIPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c16-11-3-1-2-4-13(11)18-8-12(17)10-5-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone has a molecular weight of 335.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone is sourced from PubChem (CID 7847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).