[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

C36H43FO8 — CID 101460928

About [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 101460928) has the molecular formula C36H43FO8 and a molecular weight of 622.73 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
• PubChem CID: 101460928
• Molecular Formula: C36H43FO8
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
• SMILES: CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOC)c(F)c3)cc2)cc1
• InChI: InChI=1S/C36H43FO8/c1-4-5-6-7-8-9-10-11-22-42-30-18-16-28(17-19-30)27-12-14-29(15-13-27)35(39)45-31-20-21-32(33(37)25-31)36(40)44-26(2)34(38)43-24-23-41-3/h12-21,25-26H,4-11,22-24H2,1-3H3/t26-/m0/s1
• InChIKey: BGFPFHMZBWDMMX-SANMLTNESA-N
• XLogP: 7.97
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The IUPAC name of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (CID 101460928) is [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

What is the SMILES notation for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The canonical SMILES for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOC)c(F)c3)cc2)cc1.

What is the InChIKey of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The InChIKey is BGFPFHMZBWDMMX-SANMLTNESA-N. The full InChI is InChI=1S/C36H43FO8/c1-4-5-6-7-8-9-10-11-22-42-30-18-16-28(17-19-30)27-12-14-29(15-13-27)35(39)45-31-20-21-32(33(37)25-31)36(40)44-26(2)34(38)43-24-23-41-3/h12-21,25-26H,4-11,22-24H2,1-3H3/t26-/m0/s1.

What are the key properties of [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 622.73 g/mol, XLogP of 7.97, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 101460928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).