[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate

C20H19NO4 — CID 67846447

IUPAC[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)N(CCCCc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-14(22)25-17-12-7-11-16-18(17)20(24)21(19(16)23)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12H,5-6,10,13H2,1H3
InChIKeyFJOCGKSUELQONU-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.23
Rot. Bonds6

About [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate

[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate (PubChem CID 67846447) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate.

Molecular Properties

Compound Name[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate
PubChem CID67846447
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)N(CCCCc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-14(22)25-17-12-7-11-16-18(17)20(24)21(19(16)23)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12H,5-6,10,13H2,1H3
InChIKeyFJOCGKSUELQONU-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate?
The IUPAC name of [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate (CID 67846447) is [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate.
What is the SMILES notation for [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate?
The canonical SMILES for [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate is CC(=O)Oc1cccc2c1C(=O)N(CCCCc1ccccc1)C2=O.
What is the InChIKey of [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate?
The InChIKey is FJOCGKSUELQONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(22)25-17-12-7-11-16-18(17)20(24)21(19(16)23)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12H,5-6,10,13H2,1H3.
What are the key properties of [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate?
[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate has a molecular weight of 337.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate is sourced from PubChem (CID 67846447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).