2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene

C33H27F — CID 139876968

About 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene

2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139876968) has the molecular formula C33H27F and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876968
• Molecular Formula: C33H27F
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(CC)ccc4c3)cc2)cc1
• InChI: InChI=1S/C33H27F/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-23-32-31(24-29)22-21-30(4-2)33(32)34/h3,5,8-11,14-17,20-24H,4,6-7H2,1-2H3/b5-3+
• InChIKey: UEAZATCSTIWZGR-HWKANZROSA-N
• XLogP: 7.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene (CID 139876968) is 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(CC)ccc4c3)cc2)cc1.

What is the InChIKey of 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?

The InChIKey is UEAZATCSTIWZGR-HWKANZROSA-N. The full InChI is InChI=1S/C33H27F/c1-3-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-23-32-31(24-29)22-21-30(4-2)33(32)34/h3,5,8-11,14-17,20-24H,4,6-7H2,1-2H3/b5-3+.

What are the key properties of 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?

2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 442.58 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).