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

C27H28N4O5 — CID 16647452

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

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647452) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647452
• Molecular Formula: C27H28N4O5
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• SMILES: CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1
• InChI: InChI=1S/C27H28N4O5/c1-4-35-21-9-7-20(8-10-21)26(32)30-13-15-31(16-14-30)27-22(18-28)29-25(36-27)12-6-19-5-11-23(33-2)24(17-19)34-3/h5-12,17H,4,13-16H2,1-3H3/b12-6+
• InChIKey: SHCCQEUBIMNGSL-WUXMJOGZSA-N
• XLogP: 4.09
• TPSA: 101.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 16647452) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1.

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

The InChIKey is SHCCQEUBIMNGSL-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-4-35-21-9-7-20(8-10-21)26(32)30-13-15-31(16-14-30)27-22(18-28)29-25(36-27)12-6-19-5-11-23(33-2)24(17-19)34-3/h5-12,17H,4,13-16H2,1-3H3/b12-6+.

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

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).