[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

C26H19ClF2N2O2 — CID 174686988

About [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686988) has the molecular formula C26H19ClF2N2O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
• PubChem CID: 174686988
• Molecular Formula: C26H19ClF2N2O2
• Molecular Weight: 464.90 g/mol
• Exact Mass: 464.11
• IUPAC Name: [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1F
• InChI: InChI=1S/C26H19ClF2N2O2/c1-3-16(17-10-9-15(28)13-21(17)27)25(18-7-5-6-8-23(18)33-24(32)4-2)19-11-12-22-20(26(19)29)14-30-31-22/h4-14H,2-3H2,1H3,(H,30,31)/b25-16+
• InChIKey: IBEHJJKVZCBYMR-PCLIKHOPSA-N
• XLogP: 6.95
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.90
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174686988) is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

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

The canonical SMILES for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1F.

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

The InChIKey is IBEHJJKVZCBYMR-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H19ClF2N2O2/c1-3-16(17-10-9-15(28)13-21(17)27)25(18-7-5-6-8-23(18)33-24(32)4-2)19-11-12-22-20(26(19)29)14-30-31-22/h4-14H,2-3H2,1H3,(H,30,31)/b25-16+.

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

[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 464.90 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).