1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene

C39H26Cl2F10O — CID 87527987

About 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene

1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 87527987) has the molecular formula C39H26Cl2F10O and a molecular weight of 771.52 g/mol. Its IUPAC name is 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene
• PubChem CID: 87527987
• Molecular Formula: C39H26Cl2F10O
• Molecular Weight: 771.52 g/mol
• Exact Mass: 770.12
• IUPAC Name: 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene
• SMILES: C=CCCCCCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C39H26Cl2F10O/c1-2-3-4-5-6-7-8-20-11-28(43)36(29(44)12-20)23-16-31(46)37(32(47)17-23)39(50,51)52-24-18-26(40)35(30(45)19-24)21-9-10-25(27(42)13-21)22-14-33(48)38(41)34(49)15-22/h2,9-19H,1,3-8H2
• InChIKey: NMUOUGIJAAVWDR-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.52
LogP ≤ 5	13.91
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene?

The IUPAC name of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene (CID 87527987) is 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene.

What is the SMILES notation for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene?

The canonical SMILES for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene is C=CCCCCCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)c(F)c1.

What is the InChIKey of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene?

The InChIKey is NMUOUGIJAAVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26Cl2F10O/c1-2-3-4-5-6-7-8-20-11-28(43)36(29(44)12-20)23-16-31(46)37(32(47)17-23)39(50,51)52-24-18-26(40)35(30(45)19-24)21-9-10-25(27(42)13-21)22-14-33(48)38(41)34(49)15-22/h2,9-19H,1,3-8H2.

What are the key properties of 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene?

1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 771.52 g/mol, XLogP of 13.91, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 87527987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).