2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one

C25H29NO4 — CID 108717344

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29NO4/c1-6-19(27)21-22(16-11-13-18(14-12-16)25(2,3)4)26(24(29)23(21)28)15-17-9-7-8-10-20(17)30-5/h7-14,22,28H,6,15H2,1-5H3
InChIKeyAJPUIIPXCUTHLV-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.87
Rot. Bonds6

About 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108717344) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
PubChem CID108717344
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29NO4/c1-6-19(27)21-22(16-11-13-18(14-12-16)25(2,3)4)26(24(29)23(21)28)15-17-9-7-8-10-20(17)30-5/h7-14,22,28H,6,15H2,1-5H3
InChIKeyAJPUIIPXCUTHLV-UHFFFAOYSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one
CID 108712907
2-(4-ethoxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108693061
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719778
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108700710
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108583906
3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108652998
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108590960
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717287
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717318
(2S)-2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072815
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597897

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one (CID 108717344) is 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(Cc2ccccc2OC)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is AJPUIIPXCUTHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-6-19(27)21-22(16-11-13-18(14-12-16)25(2,3)4)26(24(29)23(21)28)15-17-9-7-8-10-20(17)30-5/h7-14,22,28H,6,15H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 407.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108717344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).