4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide

C19H18N2O4 — CID 155564357

IUPAC4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c22-16-12-5-1-2-6-13(12)17(23)18-14(16)11-15(25-18)19(24)20-7-10-21-8-3-4-9-21/h1-2,5-6,11H,3-4,7-10H2,(H,20,24)
InChIKeyBTXKVJZELAPQBZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.88
Rot. Bonds4

About 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide

4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide (PubChem CID 155564357) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
PubChem CID155564357
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c22-16-12-5-1-2-6-13(12)17(23)18-14(16)11-15(25-18)19(24)20-7-10-21-8-3-4-9-21/h1-2,5-6,11H,3-4,7-10H2,(H,20,24)
InChIKeyBTXKVJZELAPQBZ-UHFFFAOYSA-N
XLogP1.88
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The IUPAC name of 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide (CID 155564357) is 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide.
What is the SMILES notation for 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The canonical SMILES for 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide is O=C(NCCN1CCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
The InChIKey is BTXKVJZELAPQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-16-12-5-1-2-6-13(12)17(23)18-14(16)11-15(25-18)19(24)20-7-10-21-8-3-4-9-21/h1-2,5-6,11H,3-4,7-10H2,(H,20,24).
What are the key properties of 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide?
4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 155564357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).