bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate

C26H22O8 — CID 101169143

IUPACbis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1ccc(C(=O)Oc2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C26H22O8/c27-25(33-21-9-5-19(6-10-21)29-13-23-15-31-23)17-1-2-18(4-3-17)26(28)34-22-11-7-20(8-12-22)30-14-24-16-32-24/h1-12,23-24H,13-16H2
InChIKeyVJEOSLBNRWGNJE-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.68
Rot. Bonds10

About bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate (PubChem CID 101169143) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
PubChem CID101169143
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Namebis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1ccc(C(=O)Oc2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C26H22O8/c27-25(33-21-9-5-19(6-10-21)29-13-23-15-31-23)17-1-2-18(4-3-17)26(28)34-22-11-7-20(8-12-22)30-14-24-16-32-24/h1-12,23-24H,13-16H2
InChIKeyVJEOSLBNRWGNJE-UHFFFAOYSA-N
XLogP3.68
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate (CID 101169143) is bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate is O=C(Oc1ccc(OCC2CO2)cc1)c1ccc(C(=O)Oc2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is VJEOSLBNRWGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c27-25(33-21-9-5-19(6-10-21)29-13-23-15-31-23)17-1-2-18(4-3-17)26(28)34-22-11-7-20(8-12-22)30-14-24-16-32-24/h1-12,23-24H,13-16H2.
What are the key properties of bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate?
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 462.45 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 101169143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).