5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione

C13H13NO4 — CID 117031904

IUPAC5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCC(C)=O)C2=O
InChIInChI=1S/C13H13NO4/c1-8(15)5-6-14-12(16)10-4-3-9(18-2)7-11(10)13(14)17/h3-4,7H,5-6H2,1-2H3
InChIKeyYDHBMBZKLCDLJM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.27
Rot. Bonds4

About 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione

5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione (PubChem CID 117031904) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
PubChem CID117031904
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCC(C)=O)C2=O
InChIInChI=1S/C13H13NO4/c1-8(15)5-6-14-12(16)10-4-3-9(18-2)7-11(10)13(14)17/h3-4,7H,5-6H2,1-2H3
InChIKeyYDHBMBZKLCDLJM-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.27
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

3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
6-methoxy-1-(5-oxohexyl)indole-2,3-dione
CID 62023099
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
3-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)-N-methylpropanamide
CID 100772639
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
N-(2,4-dimethoxyphenyl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 17171775
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione (CID 117031904) is 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione is COc1ccc2c(c1)C(=O)N(CCC(C)=O)C2=O.
What is the InChIKey of 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione?
The InChIKey is YDHBMBZKLCDLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)5-6-14-12(16)10-4-3-9(18-2)7-11(10)13(14)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione?
5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione has a molecular weight of 247.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione is sourced from PubChem (CID 117031904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).