2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate

C34H28F4O8 — CID 135175668

About 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate

2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate (PubChem CID 135175668) has the molecular formula C34H28F4O8 and a molecular weight of 640.58 g/mol. Its IUPAC name is 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate
• PubChem CID: 135175668
• Molecular Formula: C34H28F4O8
• Molecular Weight: 640.58 g/mol
• Exact Mass: 640.17
• IUPAC Name: 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate
• SMILES: CCOC(=O)C(=O)C(F)(F)c1ccc(Oc2ccc(CCOC(=O)C(O)C(F)(F)c3ccc(Oc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C34H28F4O8/c1-2-43-31(41)29(39)33(35,36)23-12-18-28(19-13-23)46-26-14-8-22(9-15-26)20-21-44-32(42)30(40)34(37,38)24-10-16-27(17-11-24)45-25-6-4-3-5-7-25/h3-19,30,40H,2,20-21H2,1H3
• InChIKey: LGWFPZKCEMTKQB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate?

The IUPAC name of 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate (CID 135175668) is 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate.

What is the SMILES notation for 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate?

The canonical SMILES for 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate is CCOC(=O)C(=O)C(F)(F)c1ccc(Oc2ccc(CCOC(=O)C(O)C(F)(F)c3ccc(Oc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate?

The InChIKey is LGWFPZKCEMTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F4O8/c1-2-43-31(41)29(39)33(35,36)23-12-18-28(19-13-23)46-26-14-8-22(9-15-26)20-21-44-32(42)30(40)34(37,38)24-10-16-27(17-11-24)45-25-6-4-3-5-7-25/h3-19,30,40H,2,20-21H2,1H3.

What are the key properties of 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate?

2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate has a molecular weight of 640.58 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate is sourced from PubChem (CID 135175668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).