methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

C32H26FNO4 — CID 86629283

About methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 86629283) has the molecular formula C32H26FNO4 and a molecular weight of 507.56 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 86629283
• Molecular Formula: C32H26FNO4
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.18
• IUPAC Name: methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(C#Cc3ccccn3)cc2)cc1C
• InChI: InChI=1S/C32H26FNO4/c1-23-21-29(16-17-31(23)38-22-32(35)36-2)37-20-18-30(26-11-13-27(33)14-12-26)25-9-6-24(7-10-25)8-15-28-5-3-4-19-34-28/h3-7,9-14,16-19,21H,20,22H2,1-2H3/b30-18+
• InChIKey: SYYXOENQOIWTGI-UXHLAJHPSA-N
• XLogP: 5.99
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 86629283) is methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(C#Cc3ccccn3)cc2)cc1C.

What is the InChIKey of methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The InChIKey is SYYXOENQOIWTGI-UXHLAJHPSA-N. The full InChI is InChI=1S/C32H26FNO4/c1-23-21-29(16-17-31(23)38-22-32(35)36-2)37-20-18-30(26-11-13-27(33)14-12-26)25-9-6-24(7-10-25)8-15-28-5-3-4-19-34-28/h3-7,9-14,16-19,21H,20,22H2,1-2H3/b30-18+.

What are the key properties of methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 507.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(2-pyridin-2-ylethynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 86629283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).