2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid

C23H25NO5 — CID 118986770

IUPAC2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H25NO5/c1-14(2)12-18-20(16-8-10-17(25)11-9-16)22(27)24(21(18)26)19(23(28)29)13-15-6-4-3-5-7-15/h3-11,14,18-20,25H,12-13H2,1-2H3,(H,28,29)
InChIKeyYVDGEXSSVKMMEG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.20
Rot. Bonds7

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

2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 118986770) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
PubChem CID118986770
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H25NO5/c1-14(2)12-18-20(16-8-10-17(25)11-9-16)22(27)24(21(18)26)19(23(28)29)13-15-6-4-3-5-7-15/h3-11,14,18-20,25H,12-13H2,1-2H3,(H,28,29)
InChIKeyYVDGEXSSVKMMEG-UHFFFAOYSA-N
XLogP3.20
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid (CID 118986770) is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid is CC(C)CC1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is YVDGEXSSVKMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14(2)12-18-20(16-8-10-17(25)11-9-16)22(27)24(21(18)26)19(23(28)29)13-15-6-4-3-5-7-15/h3-11,14,18-20,25H,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid?
2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 118986770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).