1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C29H37NO3 — CID 108717521

IUPAC1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(C(C)(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37NO3/c1-18(2)17-23(31)24-25(19-9-11-20(12-10-19)28(3,4)5)30(27(33)26(24)32)22-15-13-21(14-16-22)29(6,7)8/h9-16,18,25,32H,17H2,1-8H3
InChIKeyXXZNSCQZNNHOMY-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.80
Rot. Bonds5

About 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108717521) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108717521
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(C(C)(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37NO3/c1-18(2)17-23(31)24-25(19-9-11-20(12-10-19)28(3,4)5)30(27(33)26(24)32)22-15-13-21(14-16-22)29(6,7)8/h9-16,18,25,32H,17H2,1-8H3
InChIKeyXXZNSCQZNNHOMY-UHFFFAOYSA-N
XLogP6.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717260
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108581009
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108671943
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108717521) is 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(C(C)(C)C)cc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is XXZNSCQZNNHOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO3/c1-18(2)17-23(31)24-25(19-9-11-20(12-10-19)28(3,4)5)30(27(33)26(24)32)22-15-13-21(14-16-22)29(6,7)8/h9-16,18,25,32H,17H2,1-8H3.
What are the key properties of 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 447.62 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108717521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).