[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C26H20ClF3N2O5 — CID 2453304

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2453304) has the molecular formula C26H20ClF3N2O5 and a molecular weight of 532.90 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 2453304
• Molecular Formula: C26H20ClF3N2O5
• Molecular Weight: 532.90 g/mol
• Exact Mass: 532.10
• IUPAC Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C
• InChI: InChI=1S/C26H20ClF3N2O5/c1-13-11-18(14(2)32(13)16-7-9-17(10-8-16)36-26(29)30)21(33)12-35-25(34)22-15(3)37-31-24(22)23-19(27)5-4-6-20(23)28/h4-11,26H,12H2,1-3H3
• InChIKey: PLKBNGKRMOPOHT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 83.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.90
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2453304) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C.

What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is PLKBNGKRMOPOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O5/c1-13-11-18(14(2)32(13)16-7-9-17(10-8-16)36-26(29)30)21(33)12-35-25(34)22-15(3)37-31-24(22)23-19(27)5-4-6-20(23)28/h4-11,26H,12H2,1-3H3.

What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 532.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2453304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).