1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone

C26H33FO10P2 — CID 57481153

About 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 57481153) has the molecular formula C26H33FO10P2 and a molecular weight of 586.49 g/mol. Its IUPAC name is 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone
• PubChem CID: 57481153
• Molecular Formula: C26H33FO10P2
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.15
• IUPAC Name: 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone
• SMILES: CCCc1c(OCCCOc2ccc(C(CP3(=O)OCCO3)P3(=O)OCCO3)cc2F)ccc(C(C)=O)c1O
• InChI: InChI=1S/C26H33FO10P2/c1-3-5-21-23(9-7-20(18(2)28)26(21)29)32-10-4-11-33-24-8-6-19(16-22(24)27)25(39(31)36-14-15-37-39)17-38(30)34-12-13-35-38/h6-9,16,25,29H,3-5,10-15,17H2,1-2H3
• InChIKey: MXZWXIYAOLHELQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 57481153) is 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCCCOc2ccc(C(CP3(=O)OCCO3)P3(=O)OCCO3)cc2F)ccc(C(C)=O)c1O.

What is the InChIKey of 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone?

The InChIKey is MXZWXIYAOLHELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO10P2/c1-3-5-21-23(9-7-20(18(2)28)26(21)29)32-10-4-11-33-24-8-6-19(16-22(24)27)25(39(31)36-14-15-37-39)17-38(30)34-12-13-35-38/h6-9,16,25,29H,3-5,10-15,17H2,1-2H3.

What are the key properties of 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone?

1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 586.49 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[1,2-bis(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-fluorophenoxy]propoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 57481153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).