2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C₄₀H₃₈N₂O₄ — CID 154975949

About 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 154975949) has the molecular formula C₄₀H₃₈N₂O₄ and a molecular weight of 610.75 g/mol. Its IUPAC name is 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 154975949
• Molecular Formula: C₄₀H₃₈N₂O₄
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.28
• IUPAC Name: 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(OC/C=C(/c2ccc(C#CCn3cccn3)cc2)c2ccc(-c3ccccc3C(C)(C)C)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C40H38N2O4/c1-29-27-34(20-21-38(29)46-28-39(43)44)45-26-22-35(31-14-12-30(13-15-31)9-7-24-42-25-8-23-41-42)32-16-18-33(19-17-32)36-10-5-6-11-37(36)40(2,3)4/h5-6,8,10-23,25,27H,24,26,28H2,1-4H3,(H,43,44)/b35-22-
• InChIKey: UBMHHDIXMXACFT-QHDYCIAZSA-N
• XLogP: 8.18
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	8.18
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-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 154975949) is 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(/c2ccc(C#CCn3cccn3)cc2)c2ccc(-c3ccccc3C(C)(C)C)cc2)ccc1OCC(=O)O.

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

The InChIKey is UBMHHDIXMXACFT-QHDYCIAZSA-N. The full InChI is InChI=1S/C40H38N2O4/c1-29-27-34(20-21-38(29)46-28-39(43)44)45-26-22-35(31-14-12-30(13-15-31)9-7-24-42-25-8-23-41-42)32-16-18-33(19-17-32)36-10-5-6-11-37(36)40(2,3)4/h5-6,8,10-23,25,27H,24,26,28H2,1-4H3,(H,43,44)/b35-22-.

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

2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 610.75 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 154975949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154975949 — identifiers, structure, computed properties (public domain)

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