bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate

C34H48N2O4 — CID 70576669

IUPACbis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate
SMILESCC1(C)CC(OC(=O)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)c2ccccc2Cc2ccccc2)CC(C)(C)N1
InChIInChI=1S/C34H48N2O4/c1-31(2)19-25(20-32(3,4)35-31)39-29(37)28(30(38)40-26-21-33(5,6)36-34(7,8)22-26)27-17-13-12-16-24(27)18-23-14-10-9-11-15-23/h9-17,25-26,28,35-36H,18-22H2,1-8H3
InChIKeyIYIJGYNFFSHSMI-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.07
Rot. Bonds7

About bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate

bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate (PubChem CID 70576669) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate
PubChem CID70576669
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate
SMILESCC1(C)CC(OC(=O)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)c2ccccc2Cc2ccccc2)CC(C)(C)N1
InChIInChI=1S/C34H48N2O4/c1-31(2)19-25(20-32(3,4)35-31)39-29(37)28(30(38)40-26-21-33(5,6)36-34(7,8)22-26)27-17-13-12-16-24(27)18-23-14-10-9-11-15-23/h9-17,25-26,28,35-36H,18-22H2,1-8H3
InChIKeyIYIJGYNFFSHSMI-UHFFFAOYSA-N
XLogP6.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate?
The IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate (CID 70576669) is bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate.
What is the SMILES notation for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate?
The canonical SMILES for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate is CC1(C)CC(OC(=O)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)c2ccccc2Cc2ccccc2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate?
The InChIKey is IYIJGYNFFSHSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-31(2)19-25(20-32(3,4)35-31)39-29(37)28(30(38)40-26-21-33(5,6)36-34(7,8)22-26)27-17-13-12-16-24(27)18-23-14-10-9-11-15-23/h9-17,25-26,28,35-36H,18-22H2,1-8H3.
What are the key properties of bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate?
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate has a molecular weight of 548.77 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(2-benzylphenyl)propanedioate is sourced from PubChem (CID 70576669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).