[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

C33H47NO6 — CID 57146547

IUPAC[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCc1cc(C(O)C(=O)COCCCN2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H47NO6/c1-22-17-24(18-26(28(22)36)31(2,3)4)29(37)27(35)21-39-16-12-15-34-32(5,6)19-25(20-33(34,7)8)40-30(38)23-13-10-9-11-14-23/h9-11,13-14,17-18,25,29,36-37H,12,15-16,19-21H2,1-8H3
InChIKeyRPCPTEOGIPYNFD-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.89
Rot. Bonds10

About [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (PubChem CID 57146547) has the molecular formula C33H47NO6 and a molecular weight of 553.74 g/mol. Its IUPAC name is [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
PubChem CID57146547
Molecular FormulaC33H47NO6
Molecular Weight553.74 g/mol
Exact Mass553.34
IUPAC Name[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCc1cc(C(O)C(=O)COCCCN2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H47NO6/c1-22-17-24(18-26(28(22)36)31(2,3)4)29(37)27(35)21-39-16-12-15-34-32(5,6)19-25(20-33(34,7)8)40-30(38)23-13-10-9-11-14-23/h9-11,13-14,17-18,25,29,36-37H,12,15-16,19-21H2,1-8H3
InChIKeyRPCPTEOGIPYNFD-UHFFFAOYSA-N
XLogP5.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(2-tert-butyl-6-methylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67845126
[1-[2-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]-3,6-dimethylphenyl]-2,2,6,6-tetramethylpiperidin-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 23330840
[1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67845112
bis(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-2-ethylpropanedioate
CID 88768078
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
[1-[3-[2,3-bis[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 20510591
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 19892345
[1-(2,2-dimethylpropanoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 22182242
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 19983009
2-[4-[2-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]oxy-2,2,6,6-tetramethylpiperidin-1-yl]ethyl 2-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoate
CID 175210461
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The IUPAC name of [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (CID 57146547) is [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is Cc1cc(C(O)C(=O)COCCCN2C(C)(C)CC(OC(=O)c3ccccc3)CC2(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The InChIKey is RPCPTEOGIPYNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO6/c1-22-17-24(18-26(28(22)36)31(2,3)4)29(37)27(35)21-39-16-12-15-34-32(5,6)19-25(20-33(34,7)8)40-30(38)23-13-10-9-11-14-23/h9-11,13-14,17-18,25,29,36-37H,12,15-16,19-21H2,1-8H3.
What are the key properties of [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
[1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate has a molecular weight of 553.74 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-hydroxy-2-oxopropoxy]propyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 57146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).