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

C24H20N2O5 — CID 27324165

IUPAC(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1ccc(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H20N2O5/c25-22(28)17-11-9-15(10-12-17)14-31-20(27)8-3-13-26-23(29)18-6-1-4-16-5-2-7-19(21(16)18)24(26)30/h1-2,4-7,9-12H,3,8,13-14H2,(H2,25,28)
InChIKeyVYRPOXYIVUVLDZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.06
Rot. Bonds7

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

(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 27324165) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID27324165
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)c1ccc(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H20N2O5/c25-22(28)17-11-9-15(10-12-17)14-31-20(27)8-3-13-26-23(29)18-6-1-4-16-5-2-7-19(21(16)18)24(26)30/h1-2,4-7,9-12H,3,8,13-14H2,(H2,25,28)
InChIKeyVYRPOXYIVUVLDZ-UHFFFAOYSA-N
XLogP3.06
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27293080
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162
2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3937660
methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
CID 4810758

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 27324165) is (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is NC(=O)c1ccc(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is VYRPOXYIVUVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c25-22(28)17-11-9-15(10-12-17)14-31-20(27)8-3-13-26-23(29)18-6-1-4-16-5-2-7-19(21(16)18)24(26)30/h1-2,4-7,9-12H,3,8,13-14H2,(H2,25,28).
What are the key properties of (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 416.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 27324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).