4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol

C28H23F3N2O4 — CID 135518353

About 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 135518353) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
• PubChem CID: 135518353
• Molecular Formula: C28H23F3N2O4
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
• SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1O
• InChI: InChI=1S/C28H23F3N2O4/c1-36-26-15-18(5-13-24(26)34)3-9-21-17-23(10-4-19-6-14-25(35)27(16-19)37-2)33(32-21)22-11-7-20(8-12-22)28(29,30)31/h3-17,34-35H,1-2H3/b9-3+,10-4+
• InChIKey: BYBIRJLHZAQTCE-LQIBPGRFSA-N
• XLogP: 6.66
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 135518353) is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.

What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The canonical SMILES for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1O.

What is the InChIKey of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The InChIKey is BYBIRJLHZAQTCE-LQIBPGRFSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-36-26-15-18(5-13-24(26)34)3-9-21-17-23(10-4-19-6-14-25(35)27(16-19)37-2)33(32-21)22-11-7-20(8-12-22)28(29,30)31/h3-17,34-35H,1-2H3/b9-3+,10-4+.

What are the key properties of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol?

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 508.50 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 135518353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).