(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate

C29H33NO2 — CID 129197852

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2)CC(C)(C)N1
InChIInChI=1S/C29H33NO2/c1-28(2)19-26(20-29(3,4)30-28)32-27(31)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-7-5-6-8-10-21/h5-18,21,26,30H,19-20H2,1-4H3
InChIKeyXOHBDWJUNJVWLZ-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.59
Rot. Bonds4

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate (PubChem CID 129197852) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
PubChem CID129197852
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2)CC(C)(C)N1
InChIInChI=1S/C29H33NO2/c1-28(2)19-26(20-29(3,4)30-28)32-27(31)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-7-5-6-8-10-21/h5-18,21,26,30H,19-20H2,1-4H3
InChIKeyXOHBDWJUNJVWLZ-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate (CID 129197852) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate?
The InChIKey is XOHBDWJUNJVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-28(2)19-26(20-29(3,4)30-28)32-27(31)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-7-5-6-8-10-21/h5-18,21,26,30H,19-20H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate has a molecular weight of 427.59 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate is sourced from PubChem (CID 129197852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).