1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene

C28H20F6O — CID 90410644

About 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene

1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene (PubChem CID 90410644) has the molecular formula C28H20F6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
• PubChem CID: 90410644
• Molecular Formula: C28H20F6O
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.14
• IUPAC Name: 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
• SMILES: CCCc1ccc(-c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C28H20F6O/c1-2-3-16-4-6-18(7-5-16)19-8-9-21(22(29)12-19)20-13-25(32)28(26(33)14-20)35-15-17-10-23(30)27(34)24(31)11-17/h4-14H,2-3,15H2,1H3
• InChIKey: ZWBPHOAPHOLBTN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?

The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene (CID 90410644) is 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene.

What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?

The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene is CCCc1ccc(-c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?

The InChIKey is ZWBPHOAPHOLBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O/c1-2-3-16-4-6-18(7-5-16)19-8-9-21(22(29)12-19)20-13-25(32)28(26(33)14-20)35-15-17-10-23(30)27(34)24(31)11-17/h4-14H,2-3,15H2,1H3.

What are the key properties of 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene?

1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene has a molecular weight of 486.46 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene is sourced from PubChem (CID 90410644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).