[3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate

C32H31FN2O8 — CID 10348393

About [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate

[3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate (PubChem CID 10348393) has the molecular formula C32H31FN2O8 and a molecular weight of 590.60 g/mol. Its IUPAC name is [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate.

Molecular Properties

• Compound Name: [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate
• PubChem CID: 10348393
• Molecular Formula: C32H31FN2O8
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.21
• IUPAC Name: [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate
• SMILES: O=C(OCC(COC(=O)c1ccccc1)OCn1cc(Cc2cccc(OCCCF)c2)c(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C32H31FN2O8/c33-15-8-16-40-27-14-7-9-23(18-27)17-26-19-35(32(39)34-29(26)36)22-43-28(20-41-30(37)24-10-3-1-4-11-24)21-42-31(38)25-12-5-2-6-13-25/h1-7,9-14,18-19,28H,8,15-17,20-22H2,(H,34,36,39)
• InChIKey: FBCSHHUOFWNTSR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate?

The IUPAC name of [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate (CID 10348393) is [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate.

What is the SMILES notation for [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate?

The canonical SMILES for [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate is O=C(OCC(COC(=O)c1ccccc1)OCn1cc(Cc2cccc(OCCCF)c2)c(=O)[nH]c1=O)c1ccccc1.

What is the InChIKey of [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate?

The InChIKey is FBCSHHUOFWNTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O8/c33-15-8-16-40-27-14-7-9-23(18-27)17-26-19-35(32(39)34-29(26)36)22-43-28(20-41-30(37)24-10-3-1-4-11-24)21-42-31(38)25-12-5-2-6-13-25/h1-7,9-14,18-19,28H,8,15-17,20-22H2,(H,34,36,39).

What are the key properties of [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate?

[3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate has a molecular weight of 590.60 g/mol, XLogP of 3.92, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate is sourced from PubChem (CID 10348393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).