2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid

C28H26ClFN2O4 — CID 155285953

About 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid

2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid (PubChem CID 155285953) has the molecular formula C28H26ClFN2O4 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid
• PubChem CID: 155285953
• Molecular Formula: C28H26ClFN2O4
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid
• SMILES: CC/C(=C(/c1ccc(OCCCOCC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C28H26ClFN2O4/c1-2-23(24-10-7-21(29)15-25(24)30)28(19-6-11-26-20(14-19)16-31-32-26)18-4-8-22(9-5-18)36-13-3-12-35-17-27(33)34/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,31,32)(H,33,34)/b28-23+
• InChIKey: RUBHDVKBVDVJNZ-WEMUOSSPSA-N
• XLogP: 6.59
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid (CID 155285953) is 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid is CC/C(=C(/c1ccc(OCCCOCC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.

What is the InChIKey of 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid?

The InChIKey is RUBHDVKBVDVJNZ-WEMUOSSPSA-N. The full InChI is InChI=1S/C28H26ClFN2O4/c1-2-23(24-10-7-21(29)15-25(24)30)28(19-6-11-26-20(14-19)16-31-32-26)18-4-8-22(9-5-18)36-13-3-12-35-17-27(33)34/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,31,32)(H,33,34)/b28-23+.

What are the key properties of 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid?

2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid has a molecular weight of 508.98 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]acetic acid is sourced from PubChem (CID 155285953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).