2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

C37H32F8O2 — CID 76660506

About 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (PubChem CID 76660506) has the molecular formula C37H32F8O2 and a molecular weight of 660.65 g/mol. Its IUPAC name is 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• PubChem CID: 76660506
• Molecular Formula: C37H32F8O2
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.23
• IUPAC Name: 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• SMILES: CCCCCC1CCC(c2ccc(-c3cc(F)c(C=CC(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C37H32F8O2/c1-2-3-4-5-22-6-13-35(46-21-22)24-9-7-23(8-10-24)25-16-30(38)29(31(39)17-25)14-15-37(44,45)47-27-11-12-28(32(40)20-27)26-18-33(41)36(43)34(42)19-26/h7-12,14-20,22,35H,2-6,13,21H2,1H3
• InChIKey: GAFKLROOBKAPPS-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The IUPAC name of 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (CID 76660506) is 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is CCCCCC1CCC(c2ccc(-c3cc(F)c(C=CC(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The InChIKey is GAFKLROOBKAPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F8O2/c1-2-3-4-5-22-6-13-35(46-21-22)24-9-7-23(8-10-24)25-16-30(38)29(31(39)17-25)14-15-37(44,45)47-27-11-12-28(32(40)20-27)26-18-33(41)36(43)34(42)19-26/h7-12,14-20,22,35H,2-6,13,21H2,1H3.

What are the key properties of 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane has a molecular weight of 660.65 g/mol, XLogP of 11.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is sourced from PubChem (CID 76660506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).