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

C27H23FN2O4 — CID 137158245

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

4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 137158245) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
• PubChem CID: 137158245
• Molecular Formula: C27H23FN2O4
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.16
• IUPAC Name: 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
• SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc(F)c3)n2)ccc1O
• InChI: InChI=1S/C27H23FN2O4/c1-33-26-14-18(8-12-24(26)31)6-10-21-17-23(30(29-21)22-5-3-4-20(28)16-22)11-7-19-9-13-25(32)27(15-19)34-2/h3-17,31-32H,1-2H3/b10-6+,11-7+
• InChIKey: QEQLJGZXUZIUSH-JMQWPVDRSA-N
• XLogP: 5.78
• 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	458.49
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 137158245) is 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol.

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

The canonical SMILES for 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc(F)c3)n2)ccc1O.

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

The InChIKey is QEQLJGZXUZIUSH-JMQWPVDRSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-33-26-14-18(8-12-24(26)31)6-10-21-17-23(30(29-21)22-5-3-4-20(28)16-22)11-7-19-9-13-25(32)27(15-19)34-2/h3-17,31-32H,1-2H3/b10-6+,11-7+.

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

4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 458.49 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-(3-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 137158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).