bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate

C23H19NO9 — CID 162782624

IUPACbis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1cc(C(=O)Oc2ccc(OCC3CO3)cc2)on1
InChIInChI=1S/C23H19NO9/c25-22(31-16-5-1-14(2-6-16)27-10-18-12-29-18)20-9-21(33-24-20)23(26)32-17-7-3-15(4-8-17)28-11-19-13-30-19/h1-9,18-19H,10-13H2
InChIKeyCJQFDYBRLSNWOF-UHFFFAOYSA-N
MW453.40 g/mol
LogP2.67
Rot. Bonds10

About bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate

bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate (PubChem CID 162782624) has the molecular formula C23H19NO9 and a molecular weight of 453.40 g/mol. Its IUPAC name is bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate
PubChem CID162782624
Molecular FormulaC23H19NO9
Molecular Weight453.40 g/mol
Exact Mass453.11
IUPAC Namebis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate
SMILESO=C(Oc1ccc(OCC2CO2)cc1)c1cc(C(=O)Oc2ccc(OCC3CO3)cc2)on1
InChIInChI=1S/C23H19NO9/c25-22(31-16-5-1-14(2-6-16)27-10-18-12-29-18)20-9-21(33-24-20)23(26)32-17-7-3-15(4-8-17)28-11-19-13-30-19/h1-9,18-19H,10-13H2
InChIKeyCJQFDYBRLSNWOF-UHFFFAOYSA-N
XLogP2.67
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 52.67
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
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
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
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
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
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278

Frequently Asked Questions

What is the IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate?
The IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate (CID 162782624) is bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate.
What is the SMILES notation for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate?
The canonical SMILES for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate is O=C(Oc1ccc(OCC2CO2)cc1)c1cc(C(=O)Oc2ccc(OCC3CO3)cc2)on1.
What is the InChIKey of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate?
The InChIKey is CJQFDYBRLSNWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO9/c25-22(31-16-5-1-14(2-6-16)27-10-18-12-29-18)20-9-21(33-24-20)23(26)32-17-7-3-15(4-8-17)28-11-19-13-30-19/h1-9,18-19H,10-13H2.
What are the key properties of bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate?
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate has a molecular weight of 453.40 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxiran-2-ylmethoxy)phenyl] 1,2-oxazole-3,5-dicarboxylate is sourced from PubChem (CID 162782624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).