(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H20N2O5 — CID 8874068

IUPAC(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(=O)Nc1cccc(OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H20N2O5/c1-15(27)25-17-8-4-9-18(14-17)31-21(28)12-5-13-26-23(29)19-10-2-6-16-7-3-11-20(22(16)19)24(26)30/h2-4,6-11,14H,5,12-13H2,1H3,(H,25,27)
InChIKeyZNXVYODGSIGIDN-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.78
Rot. Bonds6

About (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 8874068) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID8874068
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(=O)Nc1cccc(OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H20N2O5/c1-15(27)25-17-8-4-9-18(14-17)31-21(28)12-5-13-26-23(29)19-10-2-6-16-7-3-11-20(22(16)19)24(26)30/h2-4,6-11,14H,5,12-13H2,1H3,(H,25,27)
InChIKeyZNXVYODGSIGIDN-UHFFFAOYSA-N
XLogP3.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8874053
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 21001793
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 55419154
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 24983190

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 8874068) is (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CC(=O)Nc1cccc(OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is ZNXVYODGSIGIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15(27)25-17-8-4-9-18(14-17)31-21(28)12-5-13-26-23(29)19-10-2-6-16-7-3-11-20(22(16)19)24(26)30/h2-4,6-11,14H,5,12-13H2,1H3,(H,25,27).
What are the key properties of (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 416.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 8874068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).