[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C30H22F2N2O6 — CID 2411731

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2411731) has the molecular formula C30H22F2N2O6 and a molecular weight of 544.51 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 2411731
• Molecular Formula: C30H22F2N2O6
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.14
• IUPAC Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C30H22F2N2O6/c1-17-15-25(18(2)33(17)20-11-13-22(14-12-20)40-30(31)32)26(35)16-39-29(38)19-7-9-21(10-8-19)34-27(36)23-5-3-4-6-24(23)28(34)37/h3-15,30H,16H2,1-2H3
• InChIKey: FFPUTBQYRLQZQG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 2411731) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is FFPUTBQYRLQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N2O6/c1-17-15-25(18(2)33(17)20-11-13-22(14-12-20)40-30(31)32)26(35)16-39-29(38)19-7-9-21(10-8-19)34-27(36)23-5-3-4-6-24(23)28(34)37/h3-15,30H,16H2,1-2H3.

What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 544.51 g/mol, XLogP of 5.54, 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] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2411731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).