5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol

C44H72N2O3 — CID 158626869

IUPAC5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol
SMILESCCCCC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H35NO2.C22H37NO/c1-8-9-10-16-11-12-19(24)23(16)18-14-15(21(2,3)4)13-17(20(18)25)22(5,6)7;1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7/h13-14,16,25H,8-12H2,1-7H3;14-15,17,24H,8-13H2,1-7H3
InChIKeyHYRYIKWXLCANDQ-UHFFFAOYSA-N
MW677.07 g/mol
LogP11.82
Rot. Bonds8

About 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol

5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol (PubChem CID 158626869) has the molecular formula C44H72N2O3 and a molecular weight of 677.07 g/mol. Its IUPAC name is 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol.

Molecular Properties

Compound Name5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol
PubChem CID158626869
Molecular FormulaC44H72N2O3
Molecular Weight677.07 g/mol
Exact Mass676.55
IUPAC Name5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol
SMILESCCCCC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H35NO2.C22H37NO/c1-8-9-10-16-11-12-19(24)23(16)18-14-15(21(2,3)4)13-17(20(18)25)22(5,6)7;1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7/h13-14,16,25H,8-12H2,1-7H3;14-15,17,24H,8-13H2,1-7H3
InChIKeyHYRYIKWXLCANDQ-UHFFFAOYSA-N
XLogP11.82
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol?
The IUPAC name of 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol (CID 158626869) is 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol.
What is the SMILES notation for 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol?
The canonical SMILES for 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol is CCCCC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCCC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol?
The InChIKey is HYRYIKWXLCANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2.C22H37NO/c1-8-9-10-16-11-12-19(24)23(16)18-14-15(21(2,3)4)13-17(20(18)25)22(5,6)7;1-8-9-11-17-12-10-13-23(17)19-15-16(21(2,3)4)14-18(20(19)24)22(5,6)7/h13-14,16,25H,8-12H2,1-7H3;14-15,17,24H,8-13H2,1-7H3.
What are the key properties of 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol?
5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol has a molecular weight of 677.07 g/mol, XLogP of 11.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol is sourced from PubChem (CID 158626869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).