1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene

C33H18ClF11O2 — CID 129036705

About 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene

1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene (PubChem CID 129036705) has the molecular formula C33H18ClF11O2 and a molecular weight of 690.94 g/mol. Its IUPAC name is 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene.

Molecular Properties

• Compound Name: 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene
• PubChem CID: 129036705
• Molecular Formula: C33H18ClF11O2
• Molecular Weight: 690.94 g/mol
• Exact Mass: 690.08
• IUPAC Name: 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene
• SMILES: C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(Cl)c4)cc3C)c(F)c2)c(F)c1
• InChI: InChI=1S/C33H18ClF11O2/c1-3-4-5-17-10-23(36)29(24(37)11-17)20-13-25(38)30(26(39)14-20)32(41,42)46-28-15-22(35)19(8-16(28)2)7-6-18-9-21(34)31(27(40)12-18)47-33(43,44)45/h3,8-15H,1,4-5H2,2H3
• InChIKey: PQUUZOATXITANY-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.94
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene?

The IUPAC name of 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene (CID 129036705) is 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene.

What is the SMILES notation for 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene?

The canonical SMILES for 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene is C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(Cl)c4)cc3C)c(F)c2)c(F)c1.

What is the InChIKey of 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene?

The InChIKey is PQUUZOATXITANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18ClF11O2/c1-3-4-5-17-10-23(36)29(24(37)11-17)20-13-25(38)30(26(39)14-20)32(41,42)46-28-15-22(35)19(8-16(28)2)7-6-18-9-21(34)31(27(40)12-18)47-33(43,44)45/h3,8-15H,1,4-5H2,2H3.

What are the key properties of 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene?

1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene has a molecular weight of 690.94 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-but-3-enyl-2,6-difluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-4-[2-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-5-fluoro-2-methylbenzene is sourced from PubChem (CID 129036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).