5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C31H19F11O — CID 129036281

About 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 129036281) has the molecular formula C31H19F11O and a molecular weight of 616.47 g/mol. Its IUPAC name is 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• PubChem CID: 129036281
• Molecular Formula: C31H19F11O
• Molecular Weight: 616.47 g/mol
• Exact Mass: 616.13
• IUPAC Name: 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• SMILES: CCCCc1cc(F)c(-c2cc(F)c(C(F)(F)OC3=CC(F)C(C#Cc4cc(F)c(F)c(F)c4)C(F)=C3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H19F11O/c1-2-3-4-15-7-22(34)28(23(35)8-15)17-11-24(36)29(25(37)12-17)31(41,42)43-18-13-20(32)19(21(33)14-18)6-5-16-9-26(38)30(40)27(39)10-16/h7-14,19-20H,2-4H2,1H3
• InChIKey: FWEZWYSKMOTXEV-UHFFFAOYSA-N
• XLogP: 9.49
• 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	616.47
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 129036281) is 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is CCCCc1cc(F)c(-c2cc(F)c(C(F)(F)OC3=CC(F)C(C#Cc4cc(F)c(F)c(F)c4)C(F)=C3)c(F)c2)c(F)c1.

What is the InChIKey of 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The InChIKey is FWEZWYSKMOTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F11O/c1-2-3-4-15-7-22(34)28(23(35)8-15)17-11-24(36)29(25(37)12-17)31(41,42)43-18-13-20(32)19(21(33)14-18)6-5-16-9-26(38)30(40)27(39)10-16/h7-14,19-20H,2-4H2,1H3.

What are the key properties of 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 616.47 g/mol, XLogP of 9.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).