[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate

C28H25FN2O6 — CID 90998942

About [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate

[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate (PubChem CID 90998942) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
• PubChem CID: 90998942
• Molecular Formula: C28H25FN2O6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.17
• IUPAC Name: [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
• SMILES: CC(=O)OC(C(C)O)C(O)c1cccc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C28H25FN2O6/c1-15(32)27(37-16(2)33)26(36)18-8-5-7-17(13-18)24(34)23(25(35)19-9-6-10-20(29)14-19)28-30-21-11-3-4-12-22(21)31-28/h3-15,23,26-27,32,36H,1-2H3,(H,30,31)
• InChIKey: HXAKHCUHVNJGPL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 129.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate?

The IUPAC name of [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate (CID 90998942) is [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate.

What is the SMILES notation for [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate?

The canonical SMILES for [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate is CC(=O)OC(C(C)O)C(O)c1cccc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)c1.

What is the InChIKey of [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate?

The InChIKey is HXAKHCUHVNJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-15(32)27(37-16(2)33)26(36)18-8-5-7-17(13-18)24(34)23(25(35)19-9-6-10-20(29)14-19)28-30-21-11-3-4-12-22(21)31-28/h3-15,23,26-27,32,36H,1-2H3,(H,30,31).

What are the key properties of [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate?

[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate has a molecular weight of 504.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate is sourced from PubChem (CID 90998942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).