2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione

C17H15NO4 — CID 175451304

IUPAC2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCCCC(=O)N1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C17H15NO4/c1-3-5-14(19)18-16(20)11-7-4-6-10-13(22-2)9-8-12(15(10)11)17(18)21/h4,6-9H,3,5H2,1-2H3
InChIKeyGHZUVSOXGKJWNA-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.77
Rot. Bonds3

About 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione

2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 175451304) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
PubChem CID175451304
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCCCC(=O)N1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C17H15NO4/c1-3-5-14(19)18-16(20)11-7-4-6-10-13(22-2)9-8-12(15(10)11)17(18)21/h4,6-9H,3,5H2,1-2H3
InChIKeyGHZUVSOXGKJWNA-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.77
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-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
6-methoxyphenalene-1,3-dione
CID 22763709
4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
CID 2534232
1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea
CID 177091022
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093
2-ethyl-8-methoxy-4-methyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
CID 607616
N-[2-(4-methoxynaphthalen-1-yl)ethyl]butanamide
CID 163994355

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione (CID 175451304) is 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione is CCCC(=O)N1C(=O)c2cccc3c(OC)ccc(c23)C1=O.
What is the InChIKey of 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is GHZUVSOXGKJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-3-5-14(19)18-16(20)11-7-4-6-10-13(22-2)9-8-12(15(10)11)17(18)21/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione?
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 175451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).