2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene

C33H22F10O — CID 129036736

About 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene

2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 129036736) has the molecular formula C33H22F10O and a molecular weight of 624.52 g/mol. Its IUPAC name is 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• PubChem CID: 129036736
• Molecular Formula: C33H22F10O
• Molecular Weight: 624.52 g/mol
• Exact Mass: 624.15
• IUPAC Name: 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C33H22F10O/c1-2-3-4-5-19-6-9-21(10-7-19)23-16-28(37)31(29(38)17-23)33(42,43)44-24-13-12-22(25(34)18-24)11-8-20-14-26(35)30(27(36)15-20)32(39,40)41/h6-7,9-10,12-18H,2-5H2,1H3
• InChIKey: LCHQSLOIIHARTD-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	10.33
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?

The IUPAC name of 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 129036736) is 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

What is the SMILES notation for 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?

The canonical SMILES for 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?

The InChIKey is LCHQSLOIIHARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F10O/c1-2-3-4-5-19-6-9-21(10-7-19)23-16-28(37)31(29(38)17-23)33(42,43)44-24-13-12-22(25(34)18-24)11-8-20-14-26(35)30(27(36)15-20)32(39,40)41/h6-7,9-10,12-18H,2-5H2,1H3.

What are the key properties of 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?

2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 624.52 g/mol, XLogP of 10.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 129036736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).