2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile

C23H19Cl2N3O3 — CID 146520510

About 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile

2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 146520510) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 146520510
• Molecular Formula: C23H19Cl2N3O3
• Molecular Weight: 456.33 g/mol
• Exact Mass: 455.08
• IUPAC Name: 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile
• SMILES: CC(C)(c1ccc(OCc2nc(C#N)co2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C23H19Cl2N3O3/c1-23(2,17-9-15(11-26)22(20(25)10-17)29-8-7-24)16-3-5-19(6-4-16)30-14-21-28-18(12-27)13-31-21/h3-6,9-10,13H,7-8,14H2,1-2H3
• InChIKey: CFWNALDRHNMJMV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 92.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.33
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile (CID 146520510) is 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile is CC(C)(c1ccc(OCc2nc(C#N)co2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is CFWNALDRHNMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-23(2,17-9-15(11-26)22(20(25)10-17)29-8-7-24)16-3-5-19(6-4-16)30-14-21-28-18(12-27)13-31-21/h3-6,9-10,13H,7-8,14H2,1-2H3.

What are the key properties of 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile?

2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 456.33 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 146520510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).