(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C28H24N2O2 — CID 86270988

About (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86270988) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 86270988
• Molecular Formula: C28H24N2O2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.18
• IUPAC Name: (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2ccn[nH]2)cc1)c1ccccc1
• InChI: InChI=1S/C28H24N2O2/c1-2-25(21-6-4-3-5-7-21)28(23-11-8-20(9-12-23)10-17-27(31)32)24-15-13-22(14-16-24)26-18-19-29-30-26/h3-19H,2H2,1H3,(H,29,30)(H,31,32)/b17-10+,28-25+
• InChIKey: BXYRCNCGUCJPBH-CCUDOUGISA-N
• XLogP: 6.54
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 86270988) is (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2ccn[nH]2)cc1)c1ccccc1.

What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is BXYRCNCGUCJPBH-CCUDOUGISA-N. The full InChI is InChI=1S/C28H24N2O2/c1-2-25(21-6-4-3-5-7-21)28(23-11-8-20(9-12-23)10-17-27(31)32)24-15-13-22(14-16-24)26-18-19-29-30-26/h3-19H,2H2,1H3,(H,29,30)(H,31,32)/b17-10+,28-25+.

What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).