5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole

C26H24ClFN2 — CID 155298933

IUPAC5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C(/c1ccc(C(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H24ClFN2/c1-4-22(23-11-10-21(28)14-24(23)27)26(18-7-5-17(6-8-18)16(2)3)19-9-12-25-20(13-19)15-29-30-25/h5-16H,4H2,1-3H3,(H,29,30)/b26-22+
InChIKeyHJPASTYDMUSJAT-XTCLZLMSSA-N
MW418.94 g/mol
LogP7.85
Rot. Bonds5

About 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole

5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole (PubChem CID 155298933) has the molecular formula C26H24ClFN2 and a molecular weight of 418.94 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole
PubChem CID155298933
Molecular FormulaC26H24ClFN2
Molecular Weight418.94 g/mol
Exact Mass418.16
IUPAC Name5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C(/c1ccc(C(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H24ClFN2/c1-4-22(23-11-10-21(28)14-24(23)27)26(18-7-5-17(6-8-18)16(2)3)19-9-12-25-20(13-19)15-29-30-25/h5-16H,4H2,1-3H3,(H,29,30)/b26-22+
InChIKeyHJPASTYDMUSJAT-XTCLZLMSSA-N
XLogP7.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole (CID 155298933) is 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole is CC/C(=C(/c1ccc(C(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole?
The InChIKey is HJPASTYDMUSJAT-XTCLZLMSSA-N. The full InChI is InChI=1S/C26H24ClFN2/c1-4-22(23-11-10-21(28)14-24(23)27)26(18-7-5-17(6-8-18)16(2)3)19-9-12-25-20(13-19)15-29-30-25/h5-16H,4H2,1-3H3,(H,29,30)/b26-22+.
What are the key properties of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole?
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole has a molecular weight of 418.94 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylphenyl)but-1-enyl]-1H-indazole is sourced from PubChem (CID 155298933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).