(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C25H23NO4 — CID 7184898

IUPAC(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCc1ccc(C)c(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C25H23NO4/c1-16-11-12-17(2)19(14-16)15-30-22(27)10-5-13-26-24(28)20-8-3-6-18-7-4-9-21(23(18)20)25(26)29/h3-4,6-9,11-12,14H,5,10,13,15H2,1-2H3
InChIKeyQNHOVMPEQTYBCD-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.58
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 7184898) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID7184898
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCc1ccc(C)c(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C25H23NO4/c1-16-11-12-17(2)19(14-16)15-30-22(27)10-5-13-26-24(28)20-8-3-6-18-7-4-9-21(23(18)20)25(26)29/h3-4,6-9,11-12,14H,5,10,13,15H2,1-2H3
InChIKeyQNHOVMPEQTYBCD-UHFFFAOYSA-N
XLogP4.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 8874068
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 55419154
ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40897792
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 7184898) is (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is Cc1ccc(C)c(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is QNHOVMPEQTYBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16-11-12-17(2)19(14-16)15-30-22(27)10-5-13-26-24(28)20-8-3-6-18-7-4-9-21(23(18)20)25(26)29/h3-4,6-9,11-12,14H,5,10,13,15H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 401.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 7184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).