6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione

C22H17NO3 — CID 540575

IUPAC6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C22H17NO3/c1-12-7-8-15(11-13(12)2)23-21(25)18-6-4-5-17-16(14(3)24)9-10-19(20(17)18)22(23)26/h4-11H,1-3H3
InChIKeyJHPNRPSWGLXONC-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.46
Rot. Bonds2

About 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione

6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 540575) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID540575
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C22H17NO3/c1-12-7-8-15(11-13(12)2)23-21(25)18-6-4-5-17-16(14(3)24)9-10-19(20(17)18)22(23)26/h4-11H,1-3H3
InChIKeyJHPNRPSWGLXONC-UHFFFAOYSA-N
XLogP4.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
CID 89377060
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
CID 100938303
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1106008

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione (CID 540575) is 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione is CC(=O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(C)c(C)c1)C2=O.
What is the InChIKey of 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JHPNRPSWGLXONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-12-7-8-15(11-13(12)2)23-21(25)18-6-4-5-17-16(14(3)24)9-10-19(20(17)18)22(23)26/h4-11H,1-3H3.
What are the key properties of 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 540575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).