propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate

C15H15NO4 — CID 615760

IUPACpropan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESCC(C)OC(=O)C=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-10(2)20-13(17)8-5-9-16-14(18)11-6-3-4-7-12(11)15(16)19/h3-8,10H,9H2,1-2H3
InChIKeyZSFQRAKPMPPWHW-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.79
Rot. Bonds4

About propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate

propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate (PubChem CID 615760) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
PubChem CID615760
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namepropan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESCC(C)OC(=O)C=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c1-10(2)20-13(17)8-5-9-16-14(18)11-6-3-4-7-12(11)15(16)19/h3-8,10H,9H2,1-2H3
InChIKeyZSFQRAKPMPPWHW-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
CID 102364257
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
CID 143478866
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The IUPAC name of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate (CID 615760) is propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate.
What is the SMILES notation for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The canonical SMILES for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate is CC(C)OC(=O)C=CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The InChIKey is ZSFQRAKPMPPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10(2)20-13(17)8-5-9-16-14(18)11-6-3-4-7-12(11)15(16)19/h3-8,10H,9H2,1-2H3.
What are the key properties of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate is sourced from PubChem (CID 615760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).