3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran

C21H19BrO4 — CID 71559977

IUPAC3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran
SMILESCOc1cc(-c2oc3c(c2Br)CCc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C21H19BrO4/c1-23-16-10-13(11-17(24-2)21(16)25-3)19-18(22)15-9-8-12-6-4-5-7-14(12)20(15)26-19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJCTAPLYAIJMBAA-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.50
Rot. Bonds4

About 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran

3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran (PubChem CID 71559977) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran.

Molecular Properties

Compound Name3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran
PubChem CID71559977
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran
SMILESCOc1cc(-c2oc3c(c2Br)CCc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C21H19BrO4/c1-23-16-10-13(11-17(24-2)21(16)25-3)19-18(22)15-9-8-12-6-4-5-7-14(12)20(15)26-19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJCTAPLYAIJMBAA-UHFFFAOYSA-N
XLogP5.50
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran 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 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran?
The IUPAC name of 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran (CID 71559977) is 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran.
What is the SMILES notation for 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran?
The canonical SMILES for 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran is COc1cc(-c2oc3c(c2Br)CCc2ccccc2-3)cc(OC)c1OC.
What is the InChIKey of 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran?
The InChIKey is JCTAPLYAIJMBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-23-16-10-13(11-17(24-2)21(16)25-3)19-18(22)15-9-8-12-6-4-5-7-14(12)20(15)26-19/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran?
3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran has a molecular weight of 415.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzofuran is sourced from PubChem (CID 71559977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).