2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid

C26H24F3NO2 — CID 147608106

About 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid

2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid (PubChem CID 147608106) has the molecular formula C26H24F3NO2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
• PubChem CID: 147608106
• Molecular Formula: C26H24F3NO2
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
• SMILES: Cc1c(/C=C/c2cc(C(C)NCC(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
• InChI: InChI=1S/C26H24F3NO2/c1-17-19(9-6-10-23(17)20-7-4-3-5-8-20)11-12-22-15-21(18(2)30-16-25(31)32)13-14-24(22)26(27,28)29/h3-15,18,30H,16H2,1-2H3,(H,31,32)/b12-11+
• InChIKey: GBLQHBIRTKNZSR-VAWYXSNFSA-N
• XLogP: 6.59
• TPSA: 49.33 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	439.48
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?

The IUPAC name of 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid (CID 147608106) is 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid.

What is the SMILES notation for 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?

The canonical SMILES for 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid is Cc1c(/C=C/c2cc(C(C)NCC(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1.

What is the InChIKey of 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?

The InChIKey is GBLQHBIRTKNZSR-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H24F3NO2/c1-17-19(9-6-10-23(17)20-7-4-3-5-8-20)11-12-22-15-21(18(2)30-16-25(31)32)13-14-24(22)26(27,28)29/h3-15,18,30H,16H2,1-2H3,(H,31,32)/b12-11+.

What are the key properties of 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid?

2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid has a molecular weight of 439.48 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid is sourced from PubChem (CID 147608106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).