1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene

C28H20F4O — CID 139859576

About 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139859576) has the molecular formula C28H20F4O and a molecular weight of 448.46 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139859576
• Molecular Formula: C28H20F4O
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.15
• IUPAC Name: 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
• SMILES: COCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
• InChI: InChI=1S/C28H20F4O/c1-33-14-2-3-18-4-8-20(9-5-18)22-12-11-21(25(29)16-22)10-6-19-7-13-24-23(15-19)17-26(30)28(32)27(24)31/h4-5,7-9,11-13,15-17H,2-3,14H2,1H3
• InChIKey: UVWXAVZSAIUWOD-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene (CID 139859576) is 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene is COCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.

What is the InChIKey of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?

The InChIKey is UVWXAVZSAIUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4O/c1-33-14-2-3-18-4-8-20(9-5-18)22-12-11-21(25(29)16-22)10-6-19-7-13-24-23(15-19)17-26(30)28(32)27(24)31/h4-5,7-9,11-13,15-17H,2-3,14H2,1H3.

What are the key properties of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?

1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 448.46 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139859576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).