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

C39H39F7O — CID 59329298

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

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene (PubChem CID 59329298) has the molecular formula C39H39F7O and a molecular weight of 656.73 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
• PubChem CID: 59329298
• Molecular Formula: C39H39F7O
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.29
• IUPAC Name: 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
• SMILES: CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C39H39F7O/c1-3-5-6-8-24-9-11-25(12-10-24)26-14-18-33(38(44)19-26)39(45,46)47-29-15-17-30(37(43)23-29)27-13-16-31(34(40)20-27)28-21-35(41)32(7-4-2)36(42)22-28/h13-25H,3-12H2,1-2H3
• InChIKey: UYOAWOJPKYSGFT-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	12.65
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-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene?

The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene (CID 59329298) is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene.

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

The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene is CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is UYOAWOJPKYSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F7O/c1-3-5-6-8-24-9-11-25(12-10-24)26-14-18-33(38(44)19-26)39(45,46)47-29-15-17-30(37(43)23-29)27-13-16-31(34(40)20-27)28-21-35(41)32(7-4-2)36(42)22-28/h13-25H,3-12H2,1-2H3.

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

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene has a molecular weight of 656.73 g/mol, XLogP of 12.65, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene is sourced from PubChem (CID 59329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).