1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate

C43H33F5N2O4 — CID 122593423

About 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate (PubChem CID 122593423) has the molecular formula C43H33F5N2O4 and a molecular weight of 736.74 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate.

Molecular Properties

• Compound Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
• PubChem CID: 122593423
• Molecular Formula: C43H33F5N2O4
• Molecular Weight: 736.74 g/mol
• Exact Mass: 736.24
• IUPAC Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
• SMILES: N#Cc1ccc(-c2ccc(OC(=O)CCCCCCCCCC(=O)Oc3ccc(-c4cc(F)c(-c5cc(F)c(C#N)c(F)c5)c(F)c4)cc3)cc2F)cc1
• InChI: InChI=1S/C43H33F5N2O4/c44-36-22-31(23-37(45)35(36)26-50)43-39(47)20-30(21-40(43)48)28-14-16-32(17-15-28)53-41(51)8-6-4-2-1-3-5-7-9-42(52)54-33-18-19-34(38(46)24-33)29-12-10-27(25-49)11-13-29/h10-24H,1-9H2
• InChIKey: UCVHXYUZTHMHCG-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 100.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate?

The IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate (CID 122593423) is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate.

What is the SMILES notation for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate?

The canonical SMILES for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate is N#Cc1ccc(-c2ccc(OC(=O)CCCCCCCCCC(=O)Oc3ccc(-c4cc(F)c(-c5cc(F)c(C#N)c(F)c5)c(F)c4)cc3)cc2F)cc1.

What is the InChIKey of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate?

The InChIKey is UCVHXYUZTHMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33F5N2O4/c44-36-22-31(23-37(45)35(36)26-50)43-39(47)20-30(21-40(43)48)28-14-16-32(17-15-28)53-41(51)8-6-4-2-1-3-5-7-9-42(52)54-33-18-19-34(38(46)24-33)29-12-10-27(25-49)11-13-29/h10-24H,1-9H2.

What are the key properties of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate?

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate has a molecular weight of 736.74 g/mol, XLogP of 11.15, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate is sourced from PubChem (CID 122593423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).