[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate

C17H11NO7 — CID 58252781

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H11NO7/c19-12-7-9(8-13(20)16(12)23)17(24)25-11-3-1-10(2-4-11)18-14(21)5-6-15(18)22/h1-8,19-20,23H
InChIKeyFFBIESNJEZGJQS-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.45
Rot. Bonds3

About [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate

[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 58252781) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate
PubChem CID58252781
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H11NO7/c19-12-7-9(8-13(20)16(12)23)17(24)25-11-3-1-10(2-4-11)18-14(21)5-6-15(18)22/h1-8,19-20,23H
InChIKeyFFBIESNJEZGJQS-UHFFFAOYSA-N
XLogP1.45
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate (CID 58252781) is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate is O=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is FFBIESNJEZGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c19-12-7-9(8-13(20)16(12)23)17(24)25-11-3-1-10(2-4-11)18-14(21)5-6-15(18)22/h1-8,19-20,23H.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate?
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 341.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 58252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).