5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one

C20H29NO2 — CID 102088995

IUPAC5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one
SMILESCCCC1=C(CCC)C(O)(C(C)(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C20H29NO2/c1-6-11-16-17(12-7-2)20(23,19(3,4)5)21(18(16)22)15-13-9-8-10-14-15/h8-10,13-14,23H,6-7,11-12H2,1-5H3
InChIKeyBOKDONLLJSZPHM-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.66
Rot. Bonds5

About 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one

5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one (PubChem CID 102088995) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one.

Molecular Properties

Compound Name5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one
PubChem CID102088995
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one
SMILESCCCC1=C(CCC)C(O)(C(C)(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C20H29NO2/c1-6-11-16-17(12-7-2)20(23,19(3,4)5)21(18(16)22)15-13-9-8-10-14-15/h8-10,13-14,23H,6-7,11-12H2,1-5H3
InChIKeyBOKDONLLJSZPHM-UHFFFAOYSA-N
XLogP4.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one?
The IUPAC name of 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one (CID 102088995) is 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one.
What is the SMILES notation for 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one?
The canonical SMILES for 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one is CCCC1=C(CCC)C(O)(C(C)(C)C)N(c2ccccc2)C1=O.
What is the InChIKey of 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one?
The InChIKey is BOKDONLLJSZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-6-11-16-17(12-7-2)20(23,19(3,4)5)21(18(16)22)15-13-9-8-10-14-15/h8-10,13-14,23H,6-7,11-12H2,1-5H3.
What are the key properties of 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one?
5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one has a molecular weight of 315.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one is sourced from PubChem (CID 102088995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).