(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate

C26H28O2 — CID 59819121

IUPAC(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C26H28O2/c1-25(2,3)26(4,5)24(27)28-23-21(19-13-8-6-9-14-19)17-12-18-22(23)20-15-10-7-11-16-20/h6-18H,1-5H3
InChIKeyCQNXTUGMYYBAQO-UHFFFAOYSA-N
MW372.51 g/mol
LogP7.00
Rot. Bonds4

About (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate

(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate (PubChem CID 59819121) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate
PubChem CID59819121
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C26H28O2/c1-25(2,3)26(4,5)24(27)28-23-21(19-13-8-6-9-14-19)17-12-18-22(23)20-15-10-7-11-16-20/h6-18H,1-5H3
InChIKeyCQNXTUGMYYBAQO-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate?
The IUPAC name of (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate (CID 59819121) is (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate?
The InChIKey is CQNXTUGMYYBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-25(2,3)26(4,5)24(27)28-23-21(19-13-8-6-9-14-19)17-12-18-22(23)20-15-10-7-11-16-20/h6-18H,1-5H3.
What are the key properties of (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate?
(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate has a molecular weight of 372.51 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 59819121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).