3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran

C24H18O — CID 72722742

IUPAC3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran
SMILESCc1cccc(Cc2c(C#Cc3ccccc3)oc3ccccc23)c1
InChIInChI=1S/C24H18O/c1-18-8-7-11-20(16-18)17-22-21-12-5-6-13-23(21)25-24(22)15-14-19-9-3-2-4-10-19/h2-13,16H,17H2,1H3
InChIKeyZCWAZMQHOIRMKZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.73
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran

3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran (PubChem CID 72722742) has the molecular formula C24H18O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran
PubChem CID72722742
Molecular FormulaC24H18O
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran
SMILESCc1cccc(Cc2c(C#Cc3ccccc3)oc3ccccc23)c1
InChIInChI=1S/C24H18O/c1-18-8-7-11-20(16-18)17-22-21-12-5-6-13-23(21)25-24(22)15-14-19-9-3-2-4-10-19/h2-13,16H,17H2,1H3
InChIKeyZCWAZMQHOIRMKZ-UHFFFAOYSA-N
XLogP5.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-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-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran?
The IUPAC name of 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran (CID 72722742) is 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran is Cc1cccc(Cc2c(C#Cc3ccccc3)oc3ccccc23)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran?
The InChIKey is ZCWAZMQHOIRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O/c1-18-8-7-11-20(16-18)17-22-21-12-5-6-13-23(21)25-24(22)15-14-19-9-3-2-4-10-19/h2-13,16H,17H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran?
3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran has a molecular weight of 322.41 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-2-(2-phenylethynyl)-1-benzofuran is sourced from PubChem (CID 72722742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).