2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene

C22H21BrO4 — CID 51042386

IUPAC2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
SMILESCOc1cccc(OC)c1-c1cccc(-c2c(OC)cccc2OC)c1Br
InChIInChI=1S/C22H21BrO4/c1-24-16-10-6-11-17(25-2)20(16)14-8-5-9-15(22(14)23)21-18(26-3)12-7-13-19(21)27-4/h5-13H,1-4H3
InChIKeyBYCMDEMSDDQXOM-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.82
Rot. Bonds6

About 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene

2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene (PubChem CID 51042386) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene.

Molecular Properties

Compound Name2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
PubChem CID51042386
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Name2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
SMILESCOc1cccc(OC)c1-c1cccc(-c2c(OC)cccc2OC)c1Br
InChIInChI=1S/C22H21BrO4/c1-24-16-10-6-11-17(25-2)20(16)14-8-5-9-15(22(14)23)21-18(26-3)12-7-13-19(21)27-4/h5-13H,1-4H3
InChIKeyBYCMDEMSDDQXOM-UHFFFAOYSA-N
XLogP5.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene 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-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene?
The IUPAC name of 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene (CID 51042386) is 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene.
What is the SMILES notation for 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene?
The canonical SMILES for 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene is COc1cccc(OC)c1-c1cccc(-c2c(OC)cccc2OC)c1Br.
What is the InChIKey of 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene?
The InChIKey is BYCMDEMSDDQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-24-16-10-6-11-17(25-2)20(16)14-8-5-9-15(22(14)23)21-18(26-3)12-7-13-19(21)27-4/h5-13H,1-4H3.
What are the key properties of 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene?
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene has a molecular weight of 429.31 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene is sourced from PubChem (CID 51042386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).