2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane

C27H26F2O6 — CID 21036009

IUPAC2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
SMILESFC(F)c1cc(OCc2ccc(OCC3CO3)cc2)ccc1OCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H26F2O6/c28-27(29)25-11-22(30-12-18-1-5-20(6-2-18)31-14-23-16-33-23)9-10-26(25)35-13-19-3-7-21(8-4-19)32-15-24-17-34-24/h1-11,23-24,27H,12-17H2
InChIKeyFMHGPYUPQPYHHY-UHFFFAOYSA-N
MW484.50 g/mol
LogP5.34
Rot. Bonds13

About 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane

2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane (PubChem CID 21036009) has the molecular formula C27H26F2O6 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
PubChem CID21036009
Molecular FormulaC27H26F2O6
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
SMILESFC(F)c1cc(OCc2ccc(OCC3CO3)cc2)ccc1OCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H26F2O6/c28-27(29)25-11-22(30-12-18-1-5-20(6-2-18)31-14-23-16-33-23)9-10-26(25)35-13-19-3-7-21(8-4-19)32-15-24-17-34-24/h1-11,23-24,27H,12-17H2
InChIKeyFMHGPYUPQPYHHY-UHFFFAOYSA-N
XLogP5.34
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane (CID 21036009) is 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane is FC(F)c1cc(OCc2ccc(OCC3CO3)cc2)ccc1OCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane?
The InChIKey is FMHGPYUPQPYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O6/c28-27(29)25-11-22(30-12-18-1-5-20(6-2-18)31-14-23-16-33-23)9-10-26(25)35-13-19-3-7-21(8-4-19)32-15-24-17-34-24/h1-11,23-24,27H,12-17H2.
What are the key properties of 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane?
2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane has a molecular weight of 484.50 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 21036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).