2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione

C21H17N3O3 — CID 67599345

IUPAC2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=CCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H17N3O3/c25-20-18-5-1-2-6-19(18)21(26)24(20)12-3-4-14-27-17-9-7-16(8-10-17)23-13-11-22-15-23/h1-11,13,15H,12,14H2
InChIKeyQDSNFXJSJJBGNC-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione

2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione (PubChem CID 67599345) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione
PubChem CID67599345
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=CCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H17N3O3/c25-20-18-5-1-2-6-19(18)21(26)24(20)12-3-4-14-27-17-9-7-16(8-10-17)23-13-11-22-15-23/h1-11,13,15H,12,14H2
InChIKeyQDSNFXJSJJBGNC-UHFFFAOYSA-N
XLogP3.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
tris(4-imidazol-1-ylphenyl) borate
CID 69353024
2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione
CID 67599348
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784
1-(4-hex-5-enoxyphenyl)imidazole
CID 86214589
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]isoindole-1,3-dione
CID 150593659
2-[(Z)-4-[[4-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]but-2-enyl]isoindole-1,3-dione
CID 10690247
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
2-[4-[(Z)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 11383784
1-(4-imidazol-1-ylphenoxy)-2-methylpropan-2-amine;dihydrochloride
CID 67689860

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione (CID 67599345) is 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC=CCOc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione?
The InChIKey is QDSNFXJSJJBGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-20-18-5-1-2-6-19(18)21(26)24(20)12-3-4-14-27-17-9-7-16(8-10-17)23-13-11-22-15-23/h1-11,13,15H,12,14H2.
What are the key properties of 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione?
2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione has a molecular weight of 359.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-imidazol-1-ylphenoxy)but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 67599345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).