7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene

C27H23F5O — CID 139861981

About 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene

7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene (PubChem CID 139861981) has the molecular formula C27H23F5O and a molecular weight of 458.47 g/mol. Its IUPAC name is 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene.

Molecular Properties

• Compound Name: 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene
• PubChem CID: 139861981
• Molecular Formula: C27H23F5O
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.17
• IUPAC Name: 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene
• SMILES: CC=CCOc1ccc2cc(C(F)=C(F)c3ccc(CC/C=C/C)cc3)c(F)c(F)c2c1F
• InChI: InChI=1S/C27H23F5O/c1-3-5-7-8-17-9-11-18(12-10-17)23(28)24(29)20-16-19-13-14-21(33-15-6-4-2)26(31)22(19)27(32)25(20)30/h3-6,9-14,16H,7-8,15H2,1-2H3/b5-3+,6-4?,24-23?
• InChIKey: CBQXKYRSYJKSDV-ZGOVMSEQSA-N
• XLogP: 8.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene?

The IUPAC name of 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene (CID 139861981) is 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene.

What is the SMILES notation for 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene?

The canonical SMILES for 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene is CC=CCOc1ccc2cc(C(F)=C(F)c3ccc(CC/C=C/C)cc3)c(F)c(F)c2c1F.

What is the InChIKey of 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene?

The InChIKey is CBQXKYRSYJKSDV-ZGOVMSEQSA-N. The full InChI is InChI=1S/C27H23F5O/c1-3-5-7-8-17-9-11-18(12-10-17)23(28)24(29)20-16-19-13-14-21(33-15-6-4-2)26(31)22(19)27(32)25(20)30/h3-6,9-14,16H,7-8,15H2,1-2H3/b5-3+,6-4?,24-23?.

What are the key properties of 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene?

7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene has a molecular weight of 458.47 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-enoxy-3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 139861981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).