1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

C30H20F4O — CID 139850671

About 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139850671) has the molecular formula C30H20F4O and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
• PubChem CID: 139850671
• Molecular Formula: C30H20F4O
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.15
• IUPAC Name: 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
• SMILES: CCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
• InChI: InChI=1S/C30H20F4O/c1-2-3-21-4-6-22(7-5-21)8-9-24-13-19-28-26(20-24)16-15-25(29(28)31)14-10-23-11-17-27(18-12-23)35-30(32,33)34/h4-7,11-13,15-20H,2-3H2,1H3
• InChIKey: VXCAGABBNDLJRF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	7.63
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-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (CID 139850671) is 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is CCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1.

What is the InChIKey of 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The InChIKey is VXCAGABBNDLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4O/c1-2-3-21-4-6-22(7-5-21)8-9-24-13-19-28-26(20-24)16-15-25(29(28)31)14-10-23-11-17-27(18-12-23)35-30(32,33)34/h4-7,11-13,15-20H,2-3H2,1H3.

What are the key properties of 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 472.48 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139850671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).