[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate

C20H15NO5 — CID 101466449

IUPAC[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
SMILESC=C(OC(=O)c1ccccc1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15NO5/c1-13(26-20(25)14-7-3-2-4-8-14)17(22)11-12-21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10H,1,11-12H2
InChIKeyXJZKDSUVOGHHIH-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.61
Rot. Bonds6

About [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate

[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate (PubChem CID 101466449) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
PubChem CID101466449
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
SMILESC=C(OC(=O)c1ccccc1)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15NO5/c1-13(26-20(25)14-7-3-2-4-8-14)17(22)11-12-21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10H,1,11-12H2
InChIKeyXJZKDSUVOGHHIH-UHFFFAOYSA-N
XLogP2.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
CID 135013752
2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
CID 66603406
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-(benzhydrylideneamino)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9095307
3-oxobut-1-en-2-yl benzoate
CID 12671077
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42632109
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate?
The IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate (CID 101466449) is [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate.
What is the SMILES notation for [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate?
The canonical SMILES for [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate is C=C(OC(=O)c1ccccc1)C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate?
The InChIKey is XJZKDSUVOGHHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-13(26-20(25)14-7-3-2-4-8-14)17(22)11-12-21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10H,1,11-12H2.
What are the key properties of [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate?
[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate has a molecular weight of 349.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate is sourced from PubChem (CID 101466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).