5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

C29H19ClF8O — CID 59583236

About 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 59583236) has the molecular formula C29H19ClF8O and a molecular weight of 570.91 g/mol. Its IUPAC name is 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

• Compound Name: 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
• PubChem CID: 59583236
• Molecular Formula: C29H19ClF8O
• Molecular Weight: 570.91 g/mol
• Exact Mass: 570.10
• IUPAC Name: 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
• SMILES: CCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C29H19ClF8O/c1-2-3-4-15-5-7-16(8-6-15)17-9-20(30)27(23(33)10-17)29(37,38)39-19-13-21(31)26(22(32)14-19)18-11-24(34)28(36)25(35)12-18/h5-14H,2-4H2,1H3
• InChIKey: UDXFDLJUXXMAEK-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?

The IUPAC name of 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (CID 59583236) is 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

What is the SMILES notation for 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?

The canonical SMILES for 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is CCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1.

What is the InChIKey of 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?

The InChIKey is UDXFDLJUXXMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF8O/c1-2-3-4-15-5-7-16(8-6-15)17-9-20(30)27(23(33)10-17)29(37,38)39-19-13-21(31)26(22(32)14-19)18-11-24(34)28(36)25(35)12-18/h5-14H,2-4H2,1H3.

What are the key properties of 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?

5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 570.91 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 59583236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).