3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C31H22N2OS — CID 2848969

About 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2848969) has the molecular formula C31H22N2OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2848969
• Molecular Formula: C31H22N2OS
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.15
• IUPAC Name: 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(OCc2ccccc2)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
• InChI: InChI=1S/C31H22N2OS/c32-20-28(19-23-11-17-29(18-12-23)34-21-24-7-3-1-4-8-24)31-33-30(22-35-31)27-15-13-26(14-16-27)25-9-5-2-6-10-25/h1-19,22H,21H2
• InChIKey: YVONVNKHLZZKCV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 45.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2848969) is 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccccc2)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1.

What is the InChIKey of 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is YVONVNKHLZZKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2OS/c32-20-28(19-23-11-17-29(18-12-23)34-21-24-7-3-1-4-8-24)31-33-30(22-35-31)27-15-13-26(14-16-27)25-9-5-2-6-10-25/h1-19,22H,21H2.

What are the key properties of 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 470.60 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2848969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).