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

C23H19ClN2O3 — CID 42991928

IUPACN-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(Cl)c1
InChIInChI=1S/C23H19ClN2O3/c1-14-10-11-19(18(24)13-14)25-20(27)9-4-12-26-22(28)16-7-2-5-15-6-3-8-17(21(15)16)23(26)29/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H,25,27)
InChIKeyADFFCZJBUNUINB-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.82
Rot. Bonds5

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

N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 42991928) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID42991928
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(Cl)c1
InChIInChI=1S/C23H19ClN2O3/c1-14-10-11-19(18(24)13-14)25-20(27)9-4-12-26-22(28)16-7-2-5-15-6-3-8-17(21(15)16)23(26)29/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H,25,27)
InChIKeyADFFCZJBUNUINB-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 27832792
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 31527278
N-(2-chloro-4-fluorophenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30431439
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 42991928) is N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is ADFFCZJBUNUINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-14-10-11-19(18(24)13-14)25-20(27)9-4-12-26-22(28)16-7-2-5-15-6-3-8-17(21(15)16)23(26)29/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H,25,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 406.87 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 42991928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).