2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane

C23H28F2O4 — CID 137435689

IUPAC2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane
SMILESCC(C)(C)OCCOc1c(F)cc(-c2ccc(OC3CCCCO3)cc2)cc1F
InChIInChI=1S/C23H28F2O4/c1-23(2,3)28-13-12-27-22-19(24)14-17(15-20(22)25)16-7-9-18(10-8-16)29-21-6-4-5-11-26-21/h7-10,14-15,21H,4-6,11-13H2,1-3H3
InChIKeyINGREIQKYCRPLR-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.73
Rot. Bonds7

About 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane

2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane (PubChem CID 137435689) has the molecular formula C23H28F2O4 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane
PubChem CID137435689
Molecular FormulaC23H28F2O4
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane
SMILESCC(C)(C)OCCOc1c(F)cc(-c2ccc(OC3CCCCO3)cc2)cc1F
InChIInChI=1S/C23H28F2O4/c1-23(2,3)28-13-12-27-22-19(24)14-17(15-20(22)25)16-7-9-18(10-8-16)29-21-6-4-5-11-26-21/h7-10,14-15,21H,4-6,11-13H2,1-3H3
InChIKeyINGREIQKYCRPLR-UHFFFAOYSA-N
XLogP5.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane (CID 137435689) is 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane is CC(C)(C)OCCOc1c(F)cc(-c2ccc(OC3CCCCO3)cc2)cc1F.
What is the InChIKey of 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane?
The InChIKey is INGREIQKYCRPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O4/c1-23(2,3)28-13-12-27-22-19(24)14-17(15-20(22)25)16-7-9-18(10-8-16)29-21-6-4-5-11-26-21/h7-10,14-15,21H,4-6,11-13H2,1-3H3.
What are the key properties of 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane?
2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane has a molecular weight of 406.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]phenoxy]oxane is sourced from PubChem (CID 137435689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).