2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene

C32H20F10O — CID 129036625

About 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene

2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 129036625) has the molecular formula C32H20F10O and a molecular weight of 610.49 g/mol. Its IUPAC name is 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
• PubChem CID: 129036625
• Molecular Formula: C32H20F10O
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.14
• IUPAC Name: 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
• SMILES: CCCCCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H20F10O/c1-2-3-4-5-18-11-24(34)22(25(35)12-18)9-7-17-6-8-21(23(33)10-17)19-13-26(36)30(27(37)14-19)32(41,42)43-20-15-28(38)31(40)29(39)16-20/h6,8,10-16H,2-5H2,1H3
• InChIKey: XKLRXMOEFYGWCU-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?

The IUPAC name of 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene (CID 129036625) is 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene.

What is the SMILES notation for 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?

The canonical SMILES for 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?

The InChIKey is XKLRXMOEFYGWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F10O/c1-2-3-4-5-18-11-24(34)22(25(35)12-18)9-7-17-6-8-21(23(33)10-17)19-13-26(36)30(27(37)14-19)32(41,42)43-20-15-28(38)31(40)29(39)16-20/h6,8,10-16H,2-5H2,1H3.

What are the key properties of 2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene?

2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 610.49 g/mol, XLogP of 9.73, 8 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-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 129036625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).