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

C27H26ClFN2 — CID 134533836

IUPAC5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C(/c1ccc(C(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H26ClFN2/c1-5-22(23-12-11-21(29)15-24(23)28)26(17-6-9-20(10-7-17)27(2,3)4)18-8-13-25-19(14-18)16-30-31-25/h6-16H,5H2,1-4H3,(H,30,31)/b26-22+
InChIKeyNRXSZTYVPUQHHQ-XTCLZLMSSA-N
MW432.97 g/mol
LogP8.02
Rot. Bonds4

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

5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole (PubChem CID 134533836) has the molecular formula C27H26ClFN2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole
PubChem CID134533836
Molecular FormulaC27H26ClFN2
Molecular Weight432.97 g/mol
Exact Mass432.18
IUPAC Name5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C(/c1ccc(C(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H26ClFN2/c1-5-22(23-12-11-21(29)15-24(23)28)26(17-6-9-20(10-7-17)27(2,3)4)18-8-13-25-19(14-18)16-30-31-25/h6-16H,5H2,1-4H3,(H,30,31)/b26-22+
InChIKeyNRXSZTYVPUQHHQ-XTCLZLMSSA-N
XLogP8.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 58.02
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)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole (CID 134533836) is 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole is CC/C(=C(/c1ccc(C(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole?
The InChIKey is NRXSZTYVPUQHHQ-XTCLZLMSSA-N. The full InChI is InChI=1S/C27H26ClFN2/c1-5-22(23-12-11-21(29)15-24(23)28)26(17-6-9-20(10-7-17)27(2,3)4)18-8-13-25-19(14-18)16-30-31-25/h6-16H,5H2,1-4H3,(H,30,31)/b26-22+.
What are the key properties of 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole?
5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole has a molecular weight of 432.97 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]-1H-indazole is sourced from PubChem (CID 134533836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).