2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane

C37H39F7O2 — CID 58077465

About 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane

2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane (PubChem CID 58077465) has the molecular formula C37H39F7O2 and a molecular weight of 648.70 g/mol. Its IUPAC name is 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane
• PubChem CID: 58077465
• Molecular Formula: C37H39F7O2
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.28
• IUPAC Name: 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane
• SMILES: CCCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)OC1
• InChI: InChI=1S/C37H39F7O2/c1-2-3-4-5-23-6-15-35(45-22-23)27-13-11-25(12-14-27)24-7-9-26(10-8-24)28-18-31(38)30(32(39)19-28)16-17-37(43,44)46-29-20-33(40)36(42)34(41)21-29/h7-10,16-21,23,25,27,35H,2-6,11-15,22H2,1H3/b17-16+
• InChIKey: NGYYRKHLIXBKRY-WUKNDPDISA-N
• XLogP: 11.38
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane?

The IUPAC name of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane (CID 58077465) is 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane is CCCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)OC1.

What is the InChIKey of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane?

The InChIKey is NGYYRKHLIXBKRY-WUKNDPDISA-N. The full InChI is InChI=1S/C37H39F7O2/c1-2-3-4-5-23-6-15-35(45-22-23)27-13-11-25(12-14-27)24-7-9-26(10-8-24)28-18-31(38)30(32(39)19-28)16-17-37(43,44)46-29-20-33(40)36(42)34(41)21-29/h7-10,16-21,23,25,27,35H,2-6,11-15,22H2,1H3/b17-16+.

What are the key properties of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane?

2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane has a molecular weight of 648.70 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane is sourced from PubChem (CID 58077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).