4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

C30H28IN3O2 — CID 23024979

About 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 23024979) has the molecular formula C30H28IN3O2 and a molecular weight of 589.48 g/mol. Its IUPAC name is 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
• PubChem CID: 23024979
• Molecular Formula: C30H28IN3O2
• Molecular Weight: 589.48 g/mol
• Exact Mass: 589.12
• IUPAC Name: 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CCCI)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C30H28IN3O2/c1-22-28(32-30(36-22)25-11-6-3-7-12-25)21-35-27-16-14-23(15-17-27)19-34-20-26(13-8-18-31)29(33-34)24-9-4-2-5-10-24/h2-7,9-12,14-17,20H,8,13,18-19,21H2,1H3
• InChIKey: YZDNJYWXAMBYHE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 53.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The IUPAC name of 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (CID 23024979) is 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.

What is the SMILES notation for 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The canonical SMILES for 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CCCI)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The InChIKey is YZDNJYWXAMBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28IN3O2/c1-22-28(32-30(36-22)25-11-6-3-7-12-25)21-35-27-16-14-23(15-17-27)19-34-20-26(13-8-18-31)29(33-34)24-9-4-2-5-10-24/h2-7,9-12,14-17,20H,8,13,18-19,21H2,1H3.

What are the key properties of 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?

4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 589.48 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 23024979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).