2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C30H25FN2O4 — CID 23633922

About 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 23633922) has the molecular formula C30H25FN2O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 23633922
• Molecular Formula: C30H25FN2O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(C#CCn3cccn3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C30H25FN2O4/c1-22-20-27(13-14-29(22)37-21-30(34)35)36-19-15-28(25-9-11-26(31)12-10-25)24-7-5-23(6-8-24)4-2-17-33-18-3-16-32-33/h3,5-16,18,20H,17,19,21H2,1H3,(H,34,35)/b28-15+
• InChIKey: CFBODSMPYWFDKO-RWPZCVJISA-N
• XLogP: 5.36
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 23633922) is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(C#CCn3cccn3)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The InChIKey is CFBODSMPYWFDKO-RWPZCVJISA-N. The full InChI is InChI=1S/C30H25FN2O4/c1-22-20-27(13-14-29(22)37-21-30(34)35)36-19-15-28(25-9-11-26(31)12-10-25)24-7-5-23(6-8-24)4-2-17-33-18-3-16-32-33/h3,5-16,18,20H,17,19,21H2,1H3,(H,34,35)/b28-15+.

What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 496.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 23633922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).