3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide

C23H24N2O5 — CID 118986788

IUPAC3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide
SMILESCC(C)CC1C(=O)N(C(C(=O)C(N)=O)c2ccccc2)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H24N2O5/c1-13(2)12-17-18(14-8-10-16(26)11-9-14)23(30)25(22(17)29)19(20(27)21(24)28)15-6-4-3-5-7-15/h3-11,13,17-19,26H,12H2,1-2H3,(H2,24,28)
InChIKeyXXHSLOIBEYIHPM-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.30
Rot. Bonds7

About 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide

3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide (PubChem CID 118986788) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide.

Molecular Properties

Compound Name3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide
PubChem CID118986788
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide
SMILESCC(C)CC1C(=O)N(C(C(=O)C(N)=O)c2ccccc2)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H24N2O5/c1-13(2)12-17-18(14-8-10-16(26)11-9-14)23(30)25(22(17)29)19(20(27)21(24)28)15-6-4-3-5-7-15/h3-11,13,17-19,26H,12H2,1-2H3,(H2,24,28)
InChIKeyXXHSLOIBEYIHPM-UHFFFAOYSA-N
XLogP2.30
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide?
The IUPAC name of 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide (CID 118986788) is 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide.
What is the SMILES notation for 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide?
The canonical SMILES for 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide is CC(C)CC1C(=O)N(C(C(=O)C(N)=O)c2ccccc2)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide?
The InChIKey is XXHSLOIBEYIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-13(2)12-17-18(14-8-10-16(26)11-9-14)23(30)25(22(17)29)19(20(27)21(24)28)15-6-4-3-5-7-15/h3-11,13,17-19,26H,12H2,1-2H3,(H2,24,28).
What are the key properties of 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide?
3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide has a molecular weight of 408.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-2-oxo-3-phenylpropanamide is sourced from PubChem (CID 118986788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).