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

C28H26O10 — CID 101169142

IUPACbis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(OCC3CO3)cc2)c(OC)cc1C(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C28H26O10/c1-31-25-11-24(28(30)38-20-9-5-18(6-10-20)34-14-22-16-36-22)26(32-2)12-23(25)27(29)37-19-7-3-17(4-8-19)33-13-21-15-35-21/h3-12,21-22H,13-16H2,1-2H3
InChIKeyBPPISJHDEFNSBK-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.70
Rot. Bonds12

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

bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate (PubChem CID 101169142) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
PubChem CID101169142
Molecular FormulaC28H26O10
Molecular Weight522.51 g/mol
Exact Mass522.15
IUPAC Namebis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(OCC3CO3)cc2)c(OC)cc1C(=O)Oc1ccc(OCC2CO2)cc1
InChIInChI=1S/C28H26O10/c1-31-25-11-24(28(30)38-20-9-5-18(6-10-20)34-14-22-16-36-22)26(32-2)12-23(25)27(29)37-19-7-3-17(4-8-19)33-13-21-15-35-21/h3-12,21-22H,13-16H2,1-2H3
InChIKeyBPPISJHDEFNSBK-UHFFFAOYSA-N
XLogP3.70
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate (CID 101169142) is bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate is COc1cc(C(=O)Oc2ccc(OCC3CO3)cc2)c(OC)cc1C(=O)Oc1ccc(OCC2CO2)cc1.
What is the InChIKey of bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate?
The InChIKey is BPPISJHDEFNSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O10/c1-31-25-11-24(28(30)38-20-9-5-18(6-10-20)34-14-22-16-36-22)26(32-2)12-23(25)27(29)37-19-7-3-17(4-8-19)33-13-21-15-35-21/h3-12,21-22H,13-16H2,1-2H3.
What are the key properties of bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate?
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate has a molecular weight of 522.51 g/mol, XLogP of 3.70, 12 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] 2,5-dimethoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 101169142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).