2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine

C17H18BrNO — CID 23113912

IUPAC2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine
SMILESCc1ccc(C2COc3c(C)c(C)c(Br)c(C)c32)nc1
InChIInChI=1S/C17H18BrNO/c1-9-5-6-14(19-7-9)13-8-20-17-11(3)10(2)16(18)12(4)15(13)17/h5-7,13H,8H2,1-4H3
InChIKeyUKJICVIQAJJMKN-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.60
Rot. Bonds1

About 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine

2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine (PubChem CID 23113912) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine.

Molecular Properties

Compound Name2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine
PubChem CID23113912
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine
SMILESCc1ccc(C2COc3c(C)c(C)c(Br)c(C)c32)nc1
InChIInChI=1S/C17H18BrNO/c1-9-5-6-14(19-7-9)13-8-20-17-11(3)10(2)16(18)12(4)15(13)17/h5-7,13H,8H2,1-4H3
InChIKeyUKJICVIQAJJMKN-UHFFFAOYSA-N
XLogP4.60
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine 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-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine?
The IUPAC name of 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine (CID 23113912) is 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine.
What is the SMILES notation for 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine?
The canonical SMILES for 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine is Cc1ccc(C2COc3c(C)c(C)c(Br)c(C)c32)nc1.
What is the InChIKey of 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine?
The InChIKey is UKJICVIQAJJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-9-5-6-14(19-7-9)13-8-20-17-11(3)10(2)16(18)12(4)15(13)17/h5-7,13H,8H2,1-4H3.
What are the key properties of 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine?
2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine has a molecular weight of 332.24 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-3-yl)-5-methylpyridine is sourced from PubChem (CID 23113912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).