6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene

C29H22F6O — CID 139875498

About 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene

6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139875498) has the molecular formula C29H22F6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139875498
• Molecular Formula: C29H22F6O
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.16
• IUPAC Name: 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H22F6O/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(13-7-18)36-29(33,34)35/h2,6-7,9-17H,1,3-5,8H2
• InChIKey: WKLXDQKXXFPQCA-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139875498) is 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

What is the SMILES notation for 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The canonical SMILES for 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is C=CCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1.

What is the InChIKey of 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The InChIKey is WKLXDQKXXFPQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(13-7-18)36-29(33,34)35/h2,6-7,9-17H,1,3-5,8H2.

What are the key properties of 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 500.48 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139875498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).