[6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C24H15Cl2FN4O5 — CID 68656019

About [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 68656019) has the molecular formula C24H15Cl2FN4O5 and a molecular weight of 529.31 g/mol. Its IUPAC name is [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• PubChem CID: 68656019
• Molecular Formula: C24H15Cl2FN4O5
• Molecular Weight: 529.31 g/mol
• Exact Mass: 528.04
• IUPAC Name: [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• SMILES: CC(=O)OC1(c2ccc3nc(NC(=O)O)[nH]c3c2)c2ccccc2C(=O)N1c1ccc(Cl)c(Cl)c1F
• InChI: InChI=1S/C24H15Cl2FN4O5/c1-11(32)36-24(12-6-8-16-17(10-12)29-22(28-16)30-23(34)35)14-5-3-2-4-13(14)21(33)31(24)18-9-7-15(25)19(26)20(18)27/h2-10H,1H3,(H,34,35)(H2,28,29,30)
• InChIKey: YMLIOTALFMXVFE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.31
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
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 [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The IUPAC name of [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 68656019) is [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

What is the SMILES notation for [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The canonical SMILES for [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CC(=O)OC1(c2ccc3nc(NC(=O)O)[nH]c3c2)c2ccccc2C(=O)N1c1ccc(Cl)c(Cl)c1F.

What is the InChIKey of [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The InChIKey is YMLIOTALFMXVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN4O5/c1-11(32)36-24(12-6-8-16-17(10-12)29-22(28-16)30-23(34)35)14-5-3-2-4-13(14)21(33)31(24)18-9-7-15(25)19(26)20(18)27/h2-10H,1H3,(H,34,35)(H2,28,29,30).

What are the key properties of [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

[6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 529.31 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-acetyloxy-2-(3,4-dichloro-2-fluorophenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 68656019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).