3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide

C20H16N2O4 — CID 2877508

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C20H16N2O4/c23-17(21-12-14-6-3-11-26-14)9-10-22-19(24)15-7-1-4-13-5-2-8-16(18(13)15)20(22)25/h1-8,11H,9-10,12H2,(H,21,23)
InChIKeyGEQJHBXQHCOCPW-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.74
Rot. Bonds5

About 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 2877508) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID2877508
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C20H16N2O4/c23-17(21-12-14-6-3-11-26-14)9-10-22-19(24)15-7-1-4-13-5-2-8-16(18(13)15)20(22)25/h1-8,11H,9-10,12H2,(H,21,23)
InChIKeyGEQJHBXQHCOCPW-UHFFFAOYSA-N
XLogP2.74
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide (CID 2877508) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is GEQJHBXQHCOCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-17(21-12-14-6-3-11-26-14)9-10-22-19(24)15-7-1-4-13-5-2-8-16(18(13)15)20(22)25/h1-8,11H,9-10,12H2,(H,21,23).
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 348.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).