1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C29H17F3O — CID 139857257

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

1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139857257) has the molecular formula C29H17F3O and a molecular weight of 438.45 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139857257
• Molecular Formula: C29H17F3O
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.12
• IUPAC Name: 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
• SMILES: C=CCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1
• InChI: InChI=1S/C29H17F3O/c1-2-17-33-25-14-11-22(12-15-25)8-7-20-3-5-21(6-4-20)9-10-23-13-16-26-24(18-23)19-27(30)29(32)28(26)31/h2-6,11-16,18-19H,1,17H2
• InChIKey: LVVDLFPBZDLZEL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139857257) is 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is C=CCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1.

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

The InChIKey is LVVDLFPBZDLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3O/c1-2-17-33-25-14-11-22(12-15-25)8-7-20-3-5-21(6-4-20)9-10-23-13-16-26-24(18-23)19-27(30)29(32)28(26)31/h2-6,11-16,18-19H,1,17H2.

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

1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 438.45 g/mol, XLogP of 6.62, 3 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-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).