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

C23H25NO6 — CID 118986772

IUPAC3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccc(O)cc2)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H25NO6/c1-13(2)11-18-20(15-5-9-17(26)10-6-15)22(28)24(21(18)27)19(23(29)30)12-14-3-7-16(25)8-4-14/h3-10,13,18-20,25-26H,11-12H2,1-2H3,(H,29,30)
InChIKeyWEQIBKXPYLIORA-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.91
Rot. Bonds7

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

3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 118986772) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID118986772
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccc(O)cc2)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C23H25NO6/c1-13(2)11-18-20(15-5-9-17(26)10-6-15)22(28)24(21(18)27)19(23(29)30)12-14-3-7-16(25)8-4-14/h3-10,13,18-20,25-26H,11-12H2,1-2H3,(H,29,30)
InChIKeyWEQIBKXPYLIORA-UHFFFAOYSA-N
XLogP2.91
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid (CID 118986772) is 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid is CC(C)CC1C(=O)N(C(Cc2ccc(O)cc2)C(=O)O)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is WEQIBKXPYLIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13(2)11-18-20(15-5-9-17(26)10-6-15)22(28)24(21(18)27)19(23(29)30)12-14-3-7-16(25)8-4-14/h3-10,13,18-20,25-26H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 411.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 118986772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).