[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate

C21H14Cl4FNO5 — CID 98233530

About [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 98233530) has the molecular formula C21H14Cl4FNO5 and a molecular weight of 521.16 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
• PubChem CID: 98233530
• Molecular Formula: C21H14Cl4FNO5
• Molecular Weight: 521.16 g/mol
• Exact Mass: 518.96
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
• SMILES: CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C21H14Cl4FNO5/c1-8(2)18(21(31)32-7-11(28)9-3-5-10(26)6-4-9)27-19(29)12-13(20(27)30)15(23)17(25)16(24)14(12)22/h3-6,8,18H,7H2,1-2H3/t18-/m1/s1
• InChIKey: ZEZRBTUGCMEJMF-GOSISDBHSA-N
• XLogP: 5.49
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.16
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate (CID 98233530) is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?

The InChIKey is ZEZRBTUGCMEJMF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H14Cl4FNO5/c1-8(2)18(21(31)32-7-11(28)9-3-5-10(26)6-4-9)27-19(29)12-13(20(27)30)15(23)17(25)16(24)14(12)22/h3-6,8,18H,7H2,1-2H3/t18-/m1/s1.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate?

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 521.16 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 98233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).