[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate

C31H38N2O3 — CID 59389721

IUPAC[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
SMILESCC1(C)CCCC(C)(C)N1OC(CC(COC(=O)c1ccccc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C31H38N2O3/c1-30(2)18-11-19-31(3,4)33(30)36-28(25-16-20-32-21-17-25)22-27(24-12-7-5-8-13-24)23-35-29(34)26-14-9-6-10-15-26/h5-10,12-17,20-21,27-28H,11,18-19,22-23H2,1-4H3
InChIKeyJKZJTFRUEHIZQI-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.13
Rot. Bonds9

About [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate

[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate (PubChem CID 59389721) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate.

Molecular Properties

Compound Name[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
PubChem CID59389721
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
SMILESCC1(C)CCCC(C)(C)N1OC(CC(COC(=O)c1ccccc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C31H38N2O3/c1-30(2)18-11-19-31(3,4)33(30)36-28(25-16-20-32-21-17-25)22-27(24-12-7-5-8-13-24)23-35-29(34)26-14-9-6-10-15-26/h5-10,12-17,20-21,27-28H,11,18-19,22-23H2,1-4H3
InChIKeyJKZJTFRUEHIZQI-UHFFFAOYSA-N
XLogP7.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?
The IUPAC name of [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate (CID 59389721) is [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate.
What is the SMILES notation for [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?
The canonical SMILES for [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate is CC1(C)CCCC(C)(C)N1OC(CC(COC(=O)c1ccccc1)c1ccccc1)c1ccncc1.
What is the InChIKey of [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?
The InChIKey is JKZJTFRUEHIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-30(2)18-11-19-31(3,4)33(30)36-28(25-16-20-32-21-17-25)22-27(24-12-7-5-8-13-24)23-35-29(34)26-14-9-6-10-15-26/h5-10,12-17,20-21,27-28H,11,18-19,22-23H2,1-4H3.
What are the key properties of [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?
[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate has a molecular weight of 486.66 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate is sourced from PubChem (CID 59389721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).