4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile

C25H27N5O3 — CID 70223684

About 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile

4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70223684) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 70223684
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: COc1cc(/C=C/C2=NOC(C)(C3=CCC(C#N)C=C3)N2CCO)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H27N5O3/c1-18-16-29(17-27-18)22-10-6-19(14-23(22)32-3)7-11-24-28-33-25(2,30(24)12-13-31)21-8-4-20(15-26)5-9-21/h4,6-11,14,16-17,20,31H,5,12-13H2,1-3H3/b11-7+
• InChIKey: RTBOLRHWAGNISP-YRNVUSSQSA-N
• XLogP: 3.58
• TPSA: 95.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 70223684) is 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile is COc1cc(/C=C/C2=NOC(C)(C3=CCC(C#N)C=C3)N2CCO)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is RTBOLRHWAGNISP-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-16-29(17-27-18)22-10-6-19(14-23(22)32-3)7-11-24-28-33-25(2,30(24)12-13-31)21-8-4-20(15-26)5-9-21/h4,6-11,14,16-17,20,31H,5,12-13H2,1-3H3/b11-7+.

What are the key properties of 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile?

4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70223684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).