(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

C18H16N2O6 — CID 54524885

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)On1c(O)ccc1O
InChIInChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(25)26-20-16(23)10-11-17(20)24/h1-2,4,6,8-11,23-24H,3,5,7H2
InChIKeyYSLGKBTTZCUBLI-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.31
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (PubChem CID 54524885) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
PubChem CID54524885
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccccc1N1C(=O)C=CC1=O)On1c(O)ccc1O
InChIInChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(25)26-20-16(23)10-11-17(20)24/h1-2,4,6,8-11,23-24H,3,5,7H2
InChIKeyYSLGKBTTZCUBLI-UHFFFAOYSA-N
XLogP1.31
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (CID 54524885) is (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is O=C(CCCc1ccccc1N1C(=O)C=CC1=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The InChIKey is YSLGKBTTZCUBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-2-1-4-12(13)5-3-7-18(25)26-20-16(23)10-11-17(20)24/h1-2,4,6,8-11,23-24H,3,5,7H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate has a molecular weight of 356.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 54524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).