[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate

C40H51FO8 — CID 101460937

About [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate

[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 101460937) has the molecular formula C40H51FO8 and a molecular weight of 678.84 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
• PubChem CID: 101460937
• Molecular Formula: C40H51FO8
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.36
• IUPAC Name: [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
• SMILES: CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOCCC)c(F)c3)cc2)cc1
• InChI: InChI=1S/C40H51FO8/c1-4-6-7-8-9-10-11-12-13-14-26-46-34-21-19-32(20-22-34)31-15-17-33(18-16-31)39(43)49-35-23-24-36(37(41)29-35)40(44)48-30(3)38(42)47-28-27-45-25-5-2/h15-24,29-30H,4-14,25-28H2,1-3H3/t30-/m0/s1
• InChIKey: HMWTWHKCJURAEG-PMERELPUSA-N
• XLogP: 9.53
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	9.53
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-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The IUPAC name of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate (CID 101460937) is [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

What is the SMILES notation for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The canonical SMILES for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOCCC)c(F)c3)cc2)cc1.

What is the InChIKey of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

The InChIKey is HMWTWHKCJURAEG-PMERELPUSA-N. The full InChI is InChI=1S/C40H51FO8/c1-4-6-7-8-9-10-11-12-13-14-26-46-34-21-19-32(20-22-34)31-15-17-33(18-16-31)39(43)49-35-23-24-36(37(41)29-35)40(44)48-30(3)38(42)47-28-27-45-25-5-2/h15-24,29-30H,4-14,25-28H2,1-3H3/t30-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?

[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 678.84 g/mol, XLogP of 9.53, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 101460937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).