2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride

C26H21Cl2FN2O2 — CID 66801073

About 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride

2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 66801073) has the molecular formula C26H21Cl2FN2O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride
• PubChem CID: 66801073
• Molecular Formula: C26H21Cl2FN2O2
• Molecular Weight: 483.37 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride
• SMILES: C=C(C(=O)O)c1ccccc1/C(=C(\CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1.Cl
• InChI: InChI=1S/C26H20ClFN2O2.ClH/c1-3-19(21-10-9-18(28)13-23(21)27)25(16-8-11-24-17(12-16)14-29-30-24)22-7-5-4-6-20(22)15(2)26(31)32;/h4-14H,2-3H2,1H3,(H,29,30)(H,31,32);1H/b25-19+
• InChIKey: USPLPSHAOFITGW-LUINMZRLSA-N
• XLogP: 7.24
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride?

The IUPAC name of 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride (CID 66801073) is 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride.

What is the SMILES notation for 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride?

The canonical SMILES for 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride is C=C(C(=O)O)c1ccccc1/C(=C(\CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1.Cl.

What is the InChIKey of 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride?

The InChIKey is USPLPSHAOFITGW-LUINMZRLSA-N. The full InChI is InChI=1S/C26H20ClFN2O2.ClH/c1-3-19(21-10-9-18(28)13-23(21)27)25(16-8-11-24-17(12-16)14-29-30-24)22-7-5-4-6-20(22)15(2)26(31)32;/h4-14H,2-3H2,1H3,(H,29,30)(H,31,32);1H/b25-19+;.

What are the key properties of 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride?

2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 483.37 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 66801073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).