[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

C25H24ClF2NO5 — CID 3884640

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 3884640) has the molecular formula C25H24ClF2NO5 and a molecular weight of 491.92 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
• PubChem CID: 3884640
• Molecular Formula: C25H24ClF2NO5
• Molecular Weight: 491.92 g/mol
• Exact Mass: 491.13
• IUPAC Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
• SMILES: Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C
• InChI: InChI=1S/C25H24ClF2NO5/c1-14-11-18(26)5-10-22(14)32-13-23(30)33-17(4)24(31)21-12-15(2)29(16(21)3)19-6-8-20(9-7-19)34-25(27)28/h5-12,17,25H,13H2,1-4H3
• InChIKey: WDUKBOBVETVGEJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 3884640) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.

What is the SMILES notation for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C.

What is the InChIKey of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The InChIKey is WDUKBOBVETVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO5/c1-14-11-18(26)5-10-22(14)32-13-23(30)33-17(4)24(31)21-12-15(2)29(16(21)3)19-6-8-20(9-7-19)34-25(27)28/h5-12,17,25H,13H2,1-4H3.

What are the key properties of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 491.92 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 3884640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).