2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene

C38H28F8O — CID 123357091

About 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene

2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene (PubChem CID 123357091) has the molecular formula C38H28F8O and a molecular weight of 652.63 g/mol. Its IUPAC name is 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
• PubChem CID: 123357091
• Molecular Formula: C38H28F8O
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.20
• IUPAC Name: 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C(F)=CF)cc5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-30(32(40)18-26)27-13-17-31(33(41)19-27)28-20-34(42)37(35(43)21-28)38(45,46)47-29-14-10-25(11-15-29)36(44)22-39/h6-22H,2-5H2,1H3
• InChIKey: NNGAJOLNQFCCOP-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The IUPAC name of 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene (CID 123357091) is 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene.

What is the SMILES notation for 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The canonical SMILES for 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C(F)=CF)cc5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

The InChIKey is NNGAJOLNQFCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-30(32(40)18-26)27-13-17-31(33(41)19-27)28-20-34(42)37(35(43)21-28)38(45,46)47-29-14-10-25(11-15-29)36(44)22-39/h6-22H,2-5H2,1H3.

What are the key properties of 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene?

2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene has a molecular weight of 652.63 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 123357091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).