5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane

C36H42F2O2 — CID 91216721

About 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane

5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane (PubChem CID 91216721) has the molecular formula C36H42F2O2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
• PubChem CID: 91216721
• Molecular Formula: C36H42F2O2
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.32
• IUPAC Name: 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
• SMILES: CC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)CC2)CO1
• InChI: InChI=1S/C36H42F2O2/c1-3-5-6-7-32-21-20-31(24-40-32)29-14-12-27(13-15-29)25-8-10-26(11-9-25)28-16-18-30(19-17-28)33-22-23-34(39-4-2)36(38)35(33)37/h3,5,8-11,16-19,22-23,27,29,31-32H,4,6-7,12-15,20-21,24H2,1-2H3
• InChIKey: XFRGJFARLWANDL-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane?

The IUPAC name of 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane (CID 91216721) is 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane.

What is the SMILES notation for 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane?

The canonical SMILES for 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane is CC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)CC2)CO1.

What is the InChIKey of 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane?

The InChIKey is XFRGJFARLWANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2O2/c1-3-5-6-7-32-21-20-31(24-40-32)29-14-12-27(13-15-29)25-8-10-26(11-9-25)28-16-18-30(19-17-28)33-22-23-34(39-4-2)36(38)35(33)37/h3,5,8-11,16-19,22-23,27,29,31-32H,4,6-7,12-15,20-21,24H2,1-2H3.

What are the key properties of 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane?

5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane has a molecular weight of 544.73 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane is sourced from PubChem (CID 91216721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).