5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran

C19H21BrO — CID 23114114

IUPAC5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran
SMILESCc1ccc(C2c3cc(Br)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C19H21BrO/c1-11-6-8-14(9-7-11)17-15-10-16(20)12(2)13(3)18(15)21-19(17,4)5/h6-10,17H,1-5H3
InChIKeyJTPVKZJNYCBPTD-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.68
Rot. Bonds1

About 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran

5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran (PubChem CID 23114114) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran
PubChem CID23114114
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran
SMILESCc1ccc(C2c3cc(Br)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C19H21BrO/c1-11-6-8-14(9-7-11)17-15-10-16(20)12(2)13(3)18(15)21-19(17,4)5/h6-10,17H,1-5H3
InChIKeyJTPVKZJNYCBPTD-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-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 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran?
The IUPAC name of 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran (CID 23114114) is 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran.
What is the SMILES notation for 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran?
The canonical SMILES for 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran is Cc1ccc(C2c3cc(Br)c(C)c(C)c3OC2(C)C)cc1.
What is the InChIKey of 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran?
The InChIKey is JTPVKZJNYCBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-11-6-8-14(9-7-11)17-15-10-16(20)12(2)13(3)18(15)21-19(17,4)5/h6-10,17H,1-5H3.
What are the key properties of 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran?
5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran has a molecular weight of 345.28 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,6,7-tetramethyl-3-(4-methylphenyl)-3H-1-benzofuran is sourced from PubChem (CID 23114114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).