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

C23H20F2N2O3 — CID 7433451

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

2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 7433451) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
• PubChem CID: 7433451
• Molecular Formula: C23H20F2N2O3
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.14
• IUPAC Name: 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
• SMILES: Cc1cc(C(=O)[C@H](C)Oc2ccccc2C#N)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C23H20F2N2O3/c1-14-12-20(22(28)16(3)29-21-7-5-4-6-17(21)13-26)15(2)27(14)18-8-10-19(11-9-18)30-23(24)25/h4-12,16,23H,1-3H3/t16-/m0/s1
• InChIKey: JUWLRBTWSNSPBN-INIZCTEOSA-N
• XLogP: 5.22
• TPSA: 64.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 7433451) is 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile.

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

The canonical SMILES for 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile is Cc1cc(C(=O)[C@H](C)Oc2ccccc2C#N)c(C)n1-c1ccc(OC(F)F)cc1.

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

The InChIKey is JUWLRBTWSNSPBN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-14-12-20(22(28)16(3)29-21-7-5-4-6-17(21)13-26)15(2)27(14)18-8-10-19(11-9-18)30-23(24)25/h4-12,16,23H,1-3H3/t16-/m0/s1.

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

2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 410.42 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 7433451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).