2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

C32H29F9O3 — CID 90293857

About 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (PubChem CID 90293857) has the molecular formula C32H29F9O3 and a molecular weight of 632.56 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• PubChem CID: 90293857
• Molecular Formula: C32H29F9O3
• Molecular Weight: 632.56 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• SMILES: CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C32H29F9O3/c1-2-3-4-5-19-6-11-28(43-18-19)21-9-7-20(8-10-21)22-14-24(33)29(25(34)15-22)32(40,41)44-23-16-26(35)30(27(36)17-23)42-13-12-31(37,38)39/h7-10,12-17,19,28H,2-6,11,18H2,1H3/b13-12+
• InChIKey: CEHDYAMYOHYFRG-OUKQBFOZSA-N
• XLogP: 10.54
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.56
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (CID 90293857) is 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The InChIKey is CEHDYAMYOHYFRG-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H29F9O3/c1-2-3-4-5-19-6-11-28(43-18-19)21-9-7-20(8-10-21)22-14-24(33)29(25(34)15-22)32(40,41)44-23-16-26(35)30(27(36)17-23)42-13-12-31(37,38)39/h7-10,12-17,19,28H,2-6,11,18H2,1H3/b13-12+.

What are the key properties of 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane has a molecular weight of 632.56 g/mol, XLogP of 10.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is sourced from PubChem (CID 90293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).