2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene

C33H23F9O — CID 59329326

About 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene

2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene (PubChem CID 59329326) has the molecular formula C33H23F9O and a molecular weight of 606.53 g/mol. Its IUPAC name is 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene
• PubChem CID: 59329326
• Molecular Formula: C33H23F9O
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.16
• IUPAC Name: 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene
• SMILES: C=Cc1cc(F)c(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C33H23F9O/c1-2-17-11-27(36)31(28(37)12-17)33(41,42)43-22-7-3-18(4-8-22)19-5-9-23(25(34)13-19)20-6-10-24(26(35)14-20)21-15-29(38)32(40)30(39)16-21/h2,5-6,9-16,18,22H,1,3-4,7-8H2
• InChIKey: PZDFXLGNYFIYSF-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	10.43
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 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene (CID 59329326) is 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene.

What is the SMILES notation for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene?

The canonical SMILES for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene is C=Cc1cc(F)c(C(F)(F)OC2CCC(c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene?

The InChIKey is PZDFXLGNYFIYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F9O/c1-2-17-11-27(36)31(28(37)12-17)33(41,42)43-22-7-3-18(4-8-22)19-5-9-23(25(34)13-19)20-6-10-24(26(35)14-20)21-15-29(38)32(40)30(39)16-21/h2,5-6,9-16,18,22H,1,3-4,7-8H2.

What are the key properties of 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene?

2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene has a molecular weight of 606.53 g/mol, XLogP of 10.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]cyclohexyl]oxymethyl]-5-ethenyl-1,3-difluorobenzene is sourced from PubChem (CID 59329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).