[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate

C26H27F2NO6 — CID 3562232

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (PubChem CID 3562232) has the molecular formula C26H27F2NO6 and a molecular weight of 487.50 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

• Compound Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
• PubChem CID: 3562232
• Molecular Formula: C26H27F2NO6
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.18
• IUPAC Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
• SMILES: COc1cc(C(=O)OC(C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc(OC)c1C
• InChI: InChI=1S/C26H27F2NO6/c1-14-11-21(16(3)29(14)19-7-9-20(10-8-19)35-26(27)28)24(30)17(4)34-25(31)18-12-22(32-5)15(2)23(13-18)33-6/h7-13,17,26H,1-6H3
• InChIKey: IDZTYEIUIKQXTH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.45
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 [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?

The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (CID 3562232) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.

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

The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate is COc1cc(C(=O)OC(C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc(OC)c1C.

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

The InChIKey is IDZTYEIUIKQXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO6/c1-14-11-21(16(3)29(14)19-7-9-20(10-8-19)35-26(27)28)24(30)17(4)34-25(31)18-12-22(32-5)15(2)23(13-18)33-6/h7-13,17,26H,1-6H3.

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

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 487.50 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 3562232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).