5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol

C28H29F3N2O2 — CID 89178743

About 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol

5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol (PubChem CID 89178743) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol.

Molecular Properties

• Compound Name: 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol
• PubChem CID: 89178743
• Molecular Formula: C28H29F3N2O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol
• SMILES: CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3O)c2CC(F)(F)F)c(O)c1
• InChI: InChI=1S/C28H29F3N2O2/c1-32(2)23-14-12-21(26(34)16-23)10-8-19-6-5-7-20(25(19)18-28(29,30)31)9-11-22-13-15-24(33(3)4)17-27(22)35/h5-17,34-35H,18H2,1-4H3/b10-8+,11-9+
• InChIKey: LMFOFTSPGJHFJN-GFULKKFKSA-N
• XLogP: 6.68
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol?

The IUPAC name of 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol (CID 89178743) is 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol.

What is the SMILES notation for 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol?

The canonical SMILES for 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol is CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3O)c2CC(F)(F)F)c(O)c1.

What is the InChIKey of 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol?

The InChIKey is LMFOFTSPGJHFJN-GFULKKFKSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-32(2)23-14-12-21(26(34)16-23)10-8-19-6-5-7-20(25(19)18-28(29,30)31)9-11-22-13-15-24(33(3)4)17-27(22)35/h5-17,34-35H,18H2,1-4H3/b10-8+,11-9+.

What are the key properties of 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol?

5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol has a molecular weight of 482.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol is sourced from PubChem (CID 89178743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).