2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane

C18H18O3 — CID 21289643

IUPAC2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane
SMILESc1cc(CC2CO2)cc(Oc2cccc(CC3CO3)c2)c1
InChIInChI=1S/C18H18O3/c1-3-13(9-17-11-19-17)7-15(5-1)21-16-6-2-4-14(8-16)10-18-12-20-18/h1-8,17-18H,9-12H2
InChIKeyKIELXJZPOQQZOF-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.36
Rot. Bonds6

About 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane

2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane (PubChem CID 21289643) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane
PubChem CID21289643
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane
SMILESc1cc(CC2CO2)cc(Oc2cccc(CC3CO3)c2)c1
InChIInChI=1S/C18H18O3/c1-3-13(9-17-11-19-17)7-15(5-1)21-16-6-2-4-14(8-16)10-18-12-20-18/h1-8,17-18H,9-12H2
InChIKeyKIELXJZPOQQZOF-UHFFFAOYSA-N
XLogP3.36
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.36
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-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane?
The IUPAC name of 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane (CID 21289643) is 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane is c1cc(CC2CO2)cc(Oc2cccc(CC3CO3)c2)c1.
What is the InChIKey of 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane?
The InChIKey is KIELXJZPOQQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-13(9-17-11-19-17)7-15(5-1)21-16-6-2-4-14(8-16)10-18-12-20-18/h1-8,17-18H,9-12H2.
What are the key properties of 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane?
2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane has a molecular weight of 282.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane is sourced from PubChem (CID 21289643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).