butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

C22H24N2O8 — CID 160944738

IUPACbutanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCCCC(=O)O.O=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O6.C4H8O2/c21-14-7-8-15(22)19(14)12-4-1-11(2-5-12)3-6-13(18(25)26)20-16(23)9-10-17(20)24;1-2-3-4(5)6/h1-2,4-5,7-8,13H,3,6,9-10H2,(H,25,26);2-3H2,1H3,(H,5,6)
InChIKeySUYTUFLUYKXMBA-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.52
Rot. Bonds8

About butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (PubChem CID 160944738) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Namebutanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
PubChem CID160944738
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Namebutanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCCCC(=O)O.O=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O6.C4H8O2/c21-14-7-8-15(22)19(14)12-4-1-11(2-5-12)3-6-13(18(25)26)20-16(23)9-10-17(20)24;1-2-3-4(5)6/h1-2,4-5,7-8,13H,3,6,9-10H2,(H,25,26);2-3H2,1H3,(H,5,6)
InChIKeySUYTUFLUYKXMBA-UHFFFAOYSA-N
XLogP1.52
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The IUPAC name of butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (CID 160944738) is butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The canonical SMILES for butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is CCCC(=O)O.O=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)N1C(=O)CCC1=O.
What is the InChIKey of butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The InChIKey is SUYTUFLUYKXMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6.C4H8O2/c21-14-7-8-15(22)19(14)12-4-1-11(2-5-12)3-6-13(18(25)26)20-16(23)9-10-17(20)24;1-2-3-4(5)6/h1-2,4-5,7-8,13H,3,6,9-10H2,(H,25,26);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid has a molecular weight of 444.44 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-(2,5-dioxopyrrolidin-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 160944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).