tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate

C26H30O8 — CID 14360781

IUPACtetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H30O8/c1-5-31-21(27)25(22(28)32-6-2,19-15-11-9-12-16-19)26(23(29)33-7-3,24(30)34-8-4)20-17-13-10-14-18-20/h9-18H,5-8H2,1-4H3
InChIKeyJAFOKVDVUVUQBY-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.11
Rot. Bonds11

About tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate

tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate (PubChem CID 14360781) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate
PubChem CID14360781
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Nametetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H30O8/c1-5-31-21(27)25(22(28)32-6-2,19-15-11-9-12-16-19)26(23(29)33-7-3,24(30)34-8-4)20-17-13-10-14-18-20/h9-18H,5-8H2,1-4H3
InChIKeyJAFOKVDVUVUQBY-UHFFFAOYSA-N
XLogP3.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate (CID 14360781) is tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)C(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate?
The InChIKey is JAFOKVDVUVUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-5-31-21(27)25(22(28)32-6-2,19-15-11-9-12-16-19)26(23(29)33-7-3,24(30)34-8-4)20-17-13-10-14-18-20/h9-18H,5-8H2,1-4H3.
What are the key properties of tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate?
tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,2-diphenylethane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 14360781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).