4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate

C14H15NO5 — CID 2141754

IUPAC4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate
SMILESCC(=O)OCCCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-10(16)19-8-4-5-9-20-15-13(17)11-6-2-3-7-12(11)14(15)18/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyQWXVFPQBBPKTAU-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.56
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate

4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate (PubChem CID 2141754) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate
PubChem CID2141754
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate
SMILESCC(=O)OCCCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-10(16)19-8-4-5-9-20-15-13(17)11-6-2-3-7-12(11)14(15)18/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyQWXVFPQBBPKTAU-UHFFFAOYSA-N
XLogP1.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate (CID 2141754) is 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate is CC(=O)OCCCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate?
The InChIKey is QWXVFPQBBPKTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-10(16)19-8-4-5-9-20-15-13(17)11-6-2-3-7-12(11)14(15)18/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate?
4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate has a molecular weight of 277.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)oxybutyl acetate is sourced from PubChem (CID 2141754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).