2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene

C31H26F6O — CID 139873466

About 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene (PubChem CID 139873466) has the molecular formula C31H26F6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene
• PubChem CID: 139873466
• Molecular Formula: C31H26F6O
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C31H26F6O/c1-2-3-4-5-20-6-9-22(10-7-20)24-14-15-26-25(18-24)13-12-23(29(26)34)11-8-21-16-27(32)30(28(33)17-21)38-19-31(35,36)37/h2-3,6-7,9-10,12-18H,4-5,8,11,19H2,1H3/b3-2+
• InChIKey: GVXUCUBIDHGOOY-NSCUHMNNSA-N
• XLogP: 9.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	9.16
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 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene (CID 139873466) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene is C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene?

The InChIKey is GVXUCUBIDHGOOY-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H26F6O/c1-2-3-4-5-20-6-9-22(10-7-20)24-14-15-26-25(18-24)13-12-23(29(26)34)11-8-21-16-27(32)30(28(33)17-21)38-19-31(35,36)37/h2-3,6-7,9-10,12-18H,4-5,8,11,19H2,1H3/b3-2+.

What are the key properties of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene?

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene has a molecular weight of 528.54 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[4-[(E)-pent-3-enyl]phenyl]naphthalene is sourced from PubChem (CID 139873466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).