methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate

C24H16Cl2FN3O4 — CID 58200335

About methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate

methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate (PubChem CID 58200335) has the molecular formula C24H16Cl2FN3O4 and a molecular weight of 500.31 g/mol. Its IUPAC name is methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate
• PubChem CID: 58200335
• Molecular Formula: C24H16Cl2FN3O4
• Molecular Weight: 500.31 g/mol
• Exact Mass: 499.05
• IUPAC Name: methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate
• SMILES: COC(=O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)cc2[nH]1
• InChI: InChI=1S/C24H16Cl2FN3O4/c1-34-21(31)11-20-28-18-7-6-12(8-19(18)29-20)24(33)15-5-3-2-4-14(15)23(32)30(24)13-9-16(25)22(27)17(26)10-13/h2-10,33H,11H2,1H3,(H,28,29)
• InChIKey: VMDSTURYFLVMGQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.31
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?

The IUPAC name of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate (CID 58200335) is methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?

The canonical SMILES for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate is COC(=O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)cc2[nH]1.

What is the InChIKey of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?

The InChIKey is VMDSTURYFLVMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O4/c1-34-21(31)11-20-28-18-7-6-12(8-19(18)29-20)24(33)15-5-3-2-4-14(15)23(32)30(24)13-9-16(25)22(27)17(26)10-13/h2-10,33H,11H2,1H3,(H,28,29).

What are the key properties of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?

methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate has a molecular weight of 500.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 58200335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).