5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene

C33H18F10O2 — CID 129037576

About 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene

5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129037576) has the molecular formula C33H18F10O2 and a molecular weight of 636.49 g/mol. Its IUPAC name is 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 129037576
• Molecular Formula: C33H18F10O2
• Molecular Weight: 636.49 g/mol
• Exact Mass: 636.11
• IUPAC Name: 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
• SMILES: CCCCOc1cc(F)c(C(F)(F)Oc2ccc(C#Cc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C33H18F10O2/c1-2-3-10-44-22-16-27(37)31(28(38)17-22)33(42,43)45-21-8-7-20(24(34)15-21)6-4-18-11-25(35)23(26(36)12-18)9-5-19-13-29(39)32(41)30(40)14-19/h7-8,11-17H,2-3,10H2,1H3
• InChIKey: NJAQWDMIVVAFKQ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.49
LogP ≤ 5	8.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129037576) is 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is CCCCOc1cc(F)c(C(F)(F)Oc2ccc(C#Cc3cc(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-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

The InChIKey is NJAQWDMIVVAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F10O2/c1-2-3-10-44-22-16-27(37)31(28(38)17-22)33(42,43)45-21-8-7-20(24(34)15-21)6-4-18-11-25(35)23(26(36)12-18)9-5-19-13-29(39)32(41)30(40)14-19/h7-8,11-17H,2-3,10H2,1H3.

What are the key properties of 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene?

5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 636.49 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).