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

C21H17N3O3 — CID 67599348

IUPAC2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione
SMILESCCC=CN1C(=O)c2cccc(Oc3ccc(-n4ccnc4)cc3)c2C1=O
InChIInChI=1S/C21H17N3O3/c1-2-3-12-24-20(25)17-5-4-6-18(19(17)21(24)26)27-16-9-7-15(8-10-16)23-13-11-22-14-23/h3-14H,2H2,1H3
InChIKeyKKJSMCHVHXSEEI-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.18
Rot. Bonds5

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

2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione (PubChem CID 67599348) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione
PubChem CID67599348
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione
SMILESCCC=CN1C(=O)c2cccc(Oc3ccc(-n4ccnc4)cc3)c2C1=O
InChIInChI=1S/C21H17N3O3/c1-2-3-12-24-20(25)17-5-4-6-18(19(17)21(24)26)27-16-9-7-15(8-10-16)23-13-11-22-14-23/h3-14H,2H2,1H3
InChIKeyKKJSMCHVHXSEEI-UHFFFAOYSA-N
XLogP4.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione?
The IUPAC name of 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione (CID 67599348) is 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione is CCC=CN1C(=O)c2cccc(Oc3ccc(-n4ccnc4)cc3)c2C1=O.
What is the InChIKey of 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione?
The InChIKey is KKJSMCHVHXSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-3-12-24-20(25)17-5-4-6-18(19(17)21(24)26)27-16-9-7-15(8-10-16)23-13-11-22-14-23/h3-14H,2H2,1H3.
What are the key properties of 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione?
2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione has a molecular weight of 359.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-4-(4-imidazol-1-ylphenoxy)isoindole-1,3-dione is sourced from PubChem (CID 67599348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).