2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol

C15H14O3 — CID 12805671

IUPAC2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol
SMILESOCCC1Oc2ccccc2Oc2ccccc21
InChIInChI=1S/C15H14O3/c16-10-9-13-11-5-1-2-6-12(11)17-14-7-3-4-8-15(14)18-13/h1-8,13,16H,9-10H2
InChIKeyNHLKFDKZEWYLNN-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.29
Rot. Bonds2

About 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol

2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol (PubChem CID 12805671) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol.

Molecular Properties

Compound Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol
PubChem CID12805671
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol
SMILESOCCC1Oc2ccccc2Oc2ccccc21
InChIInChI=1S/C15H14O3/c16-10-9-13-11-5-1-2-6-12(11)17-14-7-3-4-8-15(14)18-13/h1-8,13,16H,9-10H2
InChIKeyNHLKFDKZEWYLNN-UHFFFAOYSA-N
XLogP3.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol 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 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol?
The IUPAC name of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol (CID 12805671) is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol.
What is the SMILES notation for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol?
The canonical SMILES for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol is OCCC1Oc2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol?
The InChIKey is NHLKFDKZEWYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c16-10-9-13-11-5-1-2-6-12(11)17-14-7-3-4-8-15(14)18-13/h1-8,13,16H,9-10H2.
What are the key properties of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol?
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol has a molecular weight of 242.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol is sourced from PubChem (CID 12805671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).