2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane

C28H21ClF2O3 — CID 59790905

IUPAC2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane
SMILESFc1cc(Cl)ccc1-c1ccc(-c2ccc(OCc3ccc(OCC4CO4)cc3)cc2)c(F)c1
InChIInChI=1S/C28H21ClF2O3/c29-21-6-12-26(28(31)14-21)20-5-11-25(27(30)13-20)19-3-9-23(10-4-19)32-15-18-1-7-22(8-2-18)33-16-24-17-34-24/h1-14,24H,15-17H2
InChIKeyJXLCXMRSCIPNMG-UHFFFAOYSA-N
MW478.92 g/mol
LogP7.31
Rot. Bonds8

About 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane

2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane (PubChem CID 59790905) has the molecular formula C28H21ClF2O3 and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane
PubChem CID59790905
Molecular FormulaC28H21ClF2O3
Molecular Weight478.92 g/mol
Exact Mass478.11
IUPAC Name2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane
SMILESFc1cc(Cl)ccc1-c1ccc(-c2ccc(OCc3ccc(OCC4CO4)cc3)cc2)c(F)c1
InChIInChI=1S/C28H21ClF2O3/c29-21-6-12-26(28(31)14-21)20-5-11-25(27(30)13-20)19-3-9-23(10-4-19)32-15-18-1-7-22(8-2-18)33-16-24-17-34-24/h1-14,24H,15-17H2
InChIKeyJXLCXMRSCIPNMG-UHFFFAOYSA-N
XLogP7.31
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane (CID 59790905) is 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane is Fc1cc(Cl)ccc1-c1ccc(-c2ccc(OCc3ccc(OCC4CO4)cc3)cc2)c(F)c1.
What is the InChIKey of 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane?
The InChIKey is JXLCXMRSCIPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2O3/c29-21-6-12-26(28(31)14-21)20-5-11-25(27(30)13-20)19-3-9-23(10-4-19)32-15-18-1-7-22(8-2-18)33-16-24-17-34-24/h1-14,24H,15-17H2.
What are the key properties of 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane?
2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane has a molecular weight of 478.92 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]phenoxy]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 59790905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).