2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene

C33H23F11O — CID 90180081

About 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene

2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene (PubChem CID 90180081) has the molecular formula C33H23F11O and a molecular weight of 644.52 g/mol. Its IUPAC name is 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene
• PubChem CID: 90180081
• Molecular Formula: C33H23F11O
• Molecular Weight: 644.52 g/mol
• Exact Mass: 644.16
• IUPAC Name: 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene
• SMILES: C/C=C/CCc1ccc(-c2cc(F)c(CCc3cc(F)c(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C33H23F11O/c1-2-3-4-5-18-6-9-20(10-7-18)21-14-24(34)23(25(35)15-21)11-8-19-12-26(36)30(27(37)13-19)22-16-28(38)31(29(39)17-22)32(40,41)45-33(42,43)44/h2-3,6-7,9-10,12-17H,4-5,8,11H2,1H3/b3-2+
• InChIKey: BJRHXJHBOOJZHU-NSCUHMNNSA-N
• XLogP: 10.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	10.73
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 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene?

The IUPAC name of 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene (CID 90180081) is 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene.

What is the SMILES notation for 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene?

The canonical SMILES for 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene is C/C=C/CCc1ccc(-c2cc(F)c(CCc3cc(F)c(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene?

The InChIKey is BJRHXJHBOOJZHU-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H23F11O/c1-2-3-4-5-18-6-9-20(10-7-18)21-14-24(34)23(25(35)15-21)11-8-19-12-26(36)30(27(37)13-19)22-16-28(38)31(29(39)17-22)32(40,41)45-33(42,43)44/h2-3,6-7,9-10,12-17H,4-5,8,11H2,1H3/b3-2+.

What are the key properties of 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene?

2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene has a molecular weight of 644.52 g/mol, XLogP of 10.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]phenyl]benzene is sourced from PubChem (CID 90180081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).