2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C25H23FN4O4 — CID 16647433

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647433) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647433
• Molecular Formula: C25H23FN4O4
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC
• InChI: InChI=1S/C25H23FN4O4/c1-32-21-9-7-17(15-22(21)33-2)8-10-23-28-20(16-27)25(34-23)30-13-11-29(12-14-30)24(31)18-5-3-4-6-19(18)26/h3-10,15H,11-14H2,1-2H3/b10-8+
• InChIKey: MDEXQSOAWPROSN-CSKARUKUSA-N
• XLogP: 3.84
• TPSA: 91.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 16647433) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC.

What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is MDEXQSOAWPROSN-CSKARUKUSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-32-21-9-7-17(15-22(21)33-2)8-10-23-28-20(16-27)25(34-23)30-13-11-29(12-14-30)24(31)18-5-3-4-6-19(18)26/h3-10,15H,11-14H2,1-2H3/b10-8+.

What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 462.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).