2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane

C26H21F7O2 — CID 58555772

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)O1
InChIInChI=1S/C26H21F7O2/c1-2-3-17-8-9-23(34-17)15-6-4-14(5-7-15)16-10-19(27)24(20(28)11-16)26(32,33)35-18-12-21(29)25(31)22(30)13-18/h4-7,10-13,17,23H,2-3,8-9H2,1H3
InChIKeyQETUDNRIFMEOMM-UHFFFAOYSA-N
MW498.44 g/mol
LogP8.20
Rot. Bonds7

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane (PubChem CID 58555772) has the molecular formula C26H21F7O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane
PubChem CID58555772
Molecular FormulaC26H21F7O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)O1
InChIInChI=1S/C26H21F7O2/c1-2-3-17-8-9-23(34-17)15-6-4-14(5-7-15)16-10-19(27)24(20(28)11-16)26(32,33)35-18-12-21(29)25(31)22(30)13-18/h4-7,10-13,17,23H,2-3,8-9H2,1H3
InChIKeyQETUDNRIFMEOMM-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane (CID 58555772) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane is CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)O1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane?
The InChIKey is QETUDNRIFMEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7O2/c1-2-3-17-8-9-23(34-17)15-6-4-14(5-7-15)16-10-19(27)24(20(28)11-16)26(32,33)35-18-12-21(29)25(31)22(30)13-18/h4-7,10-13,17,23H,2-3,8-9H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane?
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane has a molecular weight of 498.44 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxolane is sourced from PubChem (CID 58555772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).