[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C21H18BrF2NO5 — CID 2535636

About [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 2535636) has the molecular formula C21H18BrF2NO5 and a molecular weight of 482.28 g/mol. Its IUPAC name is [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
• PubChem CID: 2535636
• Molecular Formula: C21H18BrF2NO5
• Molecular Weight: 482.28 g/mol
• Exact Mass: 481.03
• IUPAC Name: [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
• SMILES: Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(Br)o2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C21H18BrF2NO5/c1-11-10-16(19(26)13(3)28-20(27)17-8-9-18(22)30-17)12(2)25(11)14-4-6-15(7-5-14)29-21(23)24/h4-10,13,21H,1-3H3/t13-/m1/s1
• InChIKey: AKFGYXSTRPYHSF-CYBMUJFWSA-N
• XLogP: 5.48
• TPSA: 70.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.28
LogP ≤ 5	5.48
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 [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?

The IUPAC name of [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 2535636) is [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

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

The canonical SMILES for [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(Br)o2)c(C)n1-c1ccc(OC(F)F)cc1.

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

The InChIKey is AKFGYXSTRPYHSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18BrF2NO5/c1-11-10-16(19(26)13(3)28-20(27)17-8-9-18(22)30-17)12(2)25(11)14-4-6-15(7-5-14)29-21(23)24/h4-10,13,21H,1-3H3/t13-/m1/s1.

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

[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 482.28 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2535636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).