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

C32H25F5O — CID 139850681

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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139850681) has the molecular formula C32H25F5O and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139850681
• Molecular Formula: C32H25F5O
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H25F5O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)38-32(35,36)37/h2-3,6-9,13-14,16-21H,4-5,12,15H2,1H3/b3-2+
• InChIKey: GQVGJKGAWYXAMA-NSCUHMNNSA-N
• XLogP: 8.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139850681) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)cc1.

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

The InChIKey is GQVGJKGAWYXAMA-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H25F5O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)38-32(35,36)37/h2-3,6-9,13-14,16-21H,4-5,12,15H2,1H3/b3-2+.

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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 520.54 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139850681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).