2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione

C20H19NO4 — CID 112788844

IUPAC2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
SMILESCC(=O)c1ccccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-14(22)15-8-4-5-11-18(15)25-13-7-6-12-21-19(23)16-9-2-3-10-17(16)20(21)24/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyZROPKSQQHQJCTO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione

2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione (PubChem CID 112788844) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
PubChem CID112788844
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
SMILESCC(=O)c1ccccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-14(22)15-8-4-5-11-18(15)25-13-7-6-12-21-19(23)16-9-2-3-10-17(16)20(21)24/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyZROPKSQQHQJCTO-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione (CID 112788844) is 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione is CC(=O)c1ccccc1OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione?
The InChIKey is ZROPKSQQHQJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(22)15-8-4-5-11-18(15)25-13-7-6-12-21-19(23)16-9-2-3-10-17(16)20(21)24/h2-5,8-11H,6-7,12-13H2,1H3.
What are the key properties of 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione?
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 112788844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).