5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene

C39H34F6O — CID 59328953

About 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene

5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene (PubChem CID 59328953) has the molecular formula C39H34F6O and a molecular weight of 632.69 g/mol. Its IUPAC name is 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
• PubChem CID: 59328953
• Molecular Formula: C39H34F6O
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.25
• IUPAC Name: 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C39H34F6O/c1-3-5-6-8-25-9-15-30(16-10-25)39(44,45)46-31-17-11-26(12-18-31)27-13-19-32(35(40)21-27)28-14-20-33(36(41)22-28)29-23-37(42)34(7-4-2)38(43)24-29/h9-24H,3-8H2,1-2H3
• InChIKey: WXRBEFDTXHYDFV-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene?

The IUPAC name of 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene (CID 59328953) is 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene.

What is the SMILES notation for 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene?

The canonical SMILES for 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene?

The InChIKey is WXRBEFDTXHYDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6O/c1-3-5-6-8-25-9-15-30(16-10-25)39(44,45)46-31-17-11-26(12-18-31)27-13-19-32(35(40)21-27)28-14-20-33(36(41)22-28)29-23-37(42)34(7-4-2)38(43)24-29/h9-24H,3-8H2,1-2H3.

What are the key properties of 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene?

5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene has a molecular weight of 632.69 g/mol, XLogP of 12.06, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene is sourced from PubChem (CID 59328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).