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

C28H26N2O4 — CID 136505155

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

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 136505155) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
• PubChem CID: 136505155
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
• SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C)cc3)n2)ccc1O
• InChI: InChI=1S/C28H26N2O4/c1-19-4-11-23(12-5-19)30-24(13-7-21-9-15-26(32)28(17-21)34-3)18-22(29-30)10-6-20-8-14-25(31)27(16-20)33-2/h4-18,31-32H,1-3H3/b10-6+,13-7+
• InChIKey: GIHVFOJVUXCPMF-OIGXVCCLSA-N
• XLogP: 5.95
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.95
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-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 136505155) is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)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-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

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

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

The InChIKey is GIHVFOJVUXCPMF-OIGXVCCLSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-19-4-11-23(12-5-19)30-24(13-7-21-9-15-26(32)28(17-21)34-3)18-22(29-30)10-6-20-8-14-25(31)27(16-20)33-2/h4-18,31-32H,1-3H3/b10-6+,13-7+.

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

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 454.53 g/mol, XLogP of 5.95, 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-methylphenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 136505155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).