1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

C26H21FO — CID 21359627

About 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 21359627) has the molecular formula C26H21FO and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

• Compound Name: 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
• PubChem CID: 21359627
• Molecular Formula: C26H21FO
• Molecular Weight: 368.45 g/mol
• Exact Mass: 368.16
• IUPAC Name: 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
• SMILES: COc1cc(C#Cc2ccc(C)cc2F)c(C)cc1C#Cc1ccc(C)cc1
• InChI: InChI=1S/C26H21FO/c1-18-5-8-21(9-6-18)10-12-24-16-20(3)23(17-26(24)28-4)14-13-22-11-7-19(2)15-25(22)27/h5-9,11,15-17H,1-4H3
• InChIKey: JUGDCYMEFHMJFG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?

The IUPAC name of 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 21359627) is 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.

What is the SMILES notation for 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?

The canonical SMILES for 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is COc1cc(C#Cc2ccc(C)cc2F)c(C)cc1C#Cc1ccc(C)cc1.

What is the InChIKey of 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?

The InChIKey is JUGDCYMEFHMJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO/c1-18-5-8-21(9-6-18)10-12-24-16-20(3)23(17-26(24)28-4)14-13-22-11-7-19(2)15-25(22)27/h5-9,11,15-17H,1-4H3.

What are the key properties of 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?

1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 368.45 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 21359627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).