4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide

C21H18N2O4 — CID 2870264

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C21H18N2O4/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24)
InChIKeyONZVUZQCOZTTDS-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.13
Rot. Bonds6

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 2870264) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
PubChem CID2870264
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIInChI=1S/C21H18N2O4/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24)
InChIKeyONZVUZQCOZTTDS-UHFFFAOYSA-N
XLogP3.13
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.13
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 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide (CID 2870264) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is ONZVUZQCOZTTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 362.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 2870264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).