5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate

C23H20N2O8 — CID 166979257

IUPAC5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate
SMILESO=C(Oc1ccc(CCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)o1
InChIInChI=1S/C23H20N2O8/c26-22(31-16-4-1-14(2-5-16)3-6-18-11-29-18)20-24-25-21(33-20)23(27)32-17-9-7-15(8-10-17)28-12-19-13-30-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2
InChIKeyPCXMSIWVUNWPFZ-UHFFFAOYSA-N
MW452.42 g/mol
LogP2.62
Rot. Bonds10

About 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate

5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate (PubChem CID 166979257) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate
PubChem CID166979257
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate
SMILESO=C(Oc1ccc(CCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)o1
InChIInChI=1S/C23H20N2O8/c26-22(31-16-4-1-14(2-5-16)3-6-18-11-29-18)20-24-25-21(33-20)23(27)32-17-9-7-15(8-10-17)28-12-19-13-30-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2
InChIKeyPCXMSIWVUNWPFZ-UHFFFAOYSA-N
XLogP2.62
TPSA125.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
2-[2-[4-(2-methoxyethoxy)phenyl]ethyl]oxirane
CID 88773200
5-O-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenoxy]carbonyl-1,3,4-thiadiazole-2-carbonyl]oxyphenoxy]butoxy]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782621
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate
CID 162782624
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
trimethoxy-[3-[4-(oxiran-2-ylmethoxy)phenyl]propyl]silane
CID 139921283
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate?
The IUPAC name of 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate (CID 166979257) is 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate is O=C(Oc1ccc(CCC2CO2)cc1)c1nnc(C(=O)Oc2ccc(OCC3CO3)cc2)o1.
What is the InChIKey of 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate?
The InChIKey is PCXMSIWVUNWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8/c26-22(31-16-4-1-14(2-5-16)3-6-18-11-29-18)20-24-25-21(33-20)23(27)32-17-9-7-15(8-10-17)28-12-19-13-30-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2.
What are the key properties of 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate?
5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate has a molecular weight of 452.42 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-[2-(oxiran-2-yl)ethyl]phenyl] 2-O-[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-oxadiazole-2,5-dicarboxylate is sourced from PubChem (CID 166979257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).