3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C26H21FN2O2 — CID 66793616

About 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793616) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793616
• Molecular Formula: C26H21FN2O2
• Molecular Weight: 412.46 g/mol
• Exact Mass: 412.16
• IUPAC Name: 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1
• InChI: InChI=1S/C26H21FN2O2/c1-2-23(18-8-11-22(27)12-9-18)26(20-10-13-24-21(15-20)16-28-29-24)19-6-3-17(4-7-19)5-14-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b14-5?,26-23+
• InChIKey: LQWPVEQSBQGIPF-RDQINSSPSA-N
• XLogP: 6.17
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.46
LogP ≤ 5	6.17
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 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793616) is 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1.

What is the InChIKey of 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is LQWPVEQSBQGIPF-RDQINSSPSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-2-23(18-8-11-22(27)12-9-18)26(20-10-13-24-21(15-20)16-28-29-24)19-6-3-17(4-7-19)5-14-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b14-5?,26-23+.

What are the key properties of 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 412.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).