(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate

C19H18N2O6 — CID 54020618

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESCC1=CC(=O)N(c2ccc(CCCC(=O)On3c(O)ccc3O)cc2)C1=O
InChIInChI=1S/C19H18N2O6/c1-12-11-17(24)20(19(12)26)14-7-5-13(6-8-14)3-2-4-18(25)27-21-15(22)9-10-16(21)23/h5-11,22-23H,2-4H2,1H3
InChIKeyKYRFWTKKALSOPK-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.70
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate (PubChem CID 54020618) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate
PubChem CID54020618
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESCC1=CC(=O)N(c2ccc(CCCC(=O)On3c(O)ccc3O)cc2)C1=O
InChIInChI=1S/C19H18N2O6/c1-12-11-17(24)20(19(12)26)14-7-5-13(6-8-14)3-2-4-18(25)27-21-15(22)9-10-16(21)23/h5-11,22-23H,2-4H2,1H3
InChIKeyKYRFWTKKALSOPK-UHFFFAOYSA-N
XLogP1.70
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.70
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-[4-(3-methyl-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-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate (CID 54020618) is (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate is CC1=CC(=O)N(c2ccc(CCCC(=O)On3c(O)ccc3O)cc2)C1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The InChIKey is KYRFWTKKALSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-12-11-17(24)20(19(12)26)14-7-5-13(6-8-14)3-2-4-18(25)27-21-15(22)9-10-16(21)23/h5-11,22-23H,2-4H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate has a molecular weight of 370.36 g/mol, XLogP of 1.70, 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-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 54020618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).