[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate

C18H15NO4 — CID 19184411

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-2-5-16(20)23-13-10-8-12(9-11-13)19-17(21)14-6-3-4-7-15(14)18(19)22/h3-4,6-11H,2,5H2,1H3
InChIKeyFWFKBHPMAYDYOA-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.19
Rot. Bonds4

About [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate (PubChem CID 19184411) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
PubChem CID19184411
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-2-5-16(20)23-13-10-8-12(9-11-13)19-17(21)14-6-3-4-7-15(14)18(19)22/h3-4,6-11H,2,5H2,1H3
InChIKeyFWFKBHPMAYDYOA-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19184538
phenyl butanoate
CID 20354
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
CID 4105458
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate (CID 19184411) is [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate is CCCC(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate?
The InChIKey is FWFKBHPMAYDYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-5-16(20)23-13-10-8-12(9-11-13)19-17(21)14-6-3-4-7-15(14)18(19)22/h3-4,6-11H,2,5H2,1H3.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate has a molecular weight of 309.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate is sourced from PubChem (CID 19184411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).