2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione

C21H21NO3 — CID 10544771

IUPAC2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione
SMILESCCCOc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-2-15-25-17-12-10-16(11-13-17)7-5-6-14-22-20(23)18-8-3-4-9-19(18)21(22)24/h3-5,7-13H,2,6,14-15H2,1H3/b7-5+
InChIKeyDMIPUOMWBSJWRH-FNORWQNLSA-N
MW335.40 g/mol
LogP4.17
Rot. Bonds7

About 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione

2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione (PubChem CID 10544771) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione
PubChem CID10544771
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione
SMILESCCCOc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-2-15-25-17-12-10-16(11-13-17)7-5-6-14-22-20(23)18-8-3-4-9-19(18)21(22)24/h3-5,7-13H,2,6,14-15H2,1H3/b7-5+
InChIKeyDMIPUOMWBSJWRH-FNORWQNLSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
CID 10566659
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
1-(4-chlorobut-1-enyl)-4-propoxybenzene
CID 79604035
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
4-(4-propoxyphenyl)-N-propylbut-3-en-1-amine
CID 79590058
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione
CID 67657749

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione (CID 10544771) is 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione is CCCOc1ccc(/C=C/CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is DMIPUOMWBSJWRH-FNORWQNLSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-15-25-17-12-10-16(11-13-17)7-5-6-14-22-20(23)18-8-3-4-9-19(18)21(22)24/h3-5,7-13H,2,6,14-15H2,1H3/b7-5+.
What are the key properties of 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione?
2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-propoxyphenyl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 10544771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).