ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C19H26BF3O5 — CID 170816908

About ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816908) has the molecular formula C19H26BF3O5 and a molecular weight of 402.22 g/mol. Its IUPAC name is ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• PubChem CID: 170816908
• Molecular Formula: C19H26BF3O5
• Molecular Weight: 402.22 g/mol
• Exact Mass: 402.18
• IUPAC Name: ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• SMILES: CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cc(C(F)(F)F)ccc1OC
• InChI: InChI=1S/C19H26BF3O5/c1-7-26-16(24)11-14(20-27-17(2,3)18(4,5)28-20)13-10-12(19(21,22)23)8-9-15(13)25-6/h8-10,14H,7,11H2,1-6H3
• InChIKey: PXJVTEURAGKDNC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.22
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The IUPAC name of ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816908) is ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

What is the SMILES notation for ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The canonical SMILES for ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cc(C(F)(F)F)ccc1OC.

What is the InChIKey of ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The InChIKey is PXJVTEURAGKDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF3O5/c1-7-26-16(24)11-14(20-27-17(2,3)18(4,5)28-20)13-10-12(19(21,22)23)8-9-15(13)25-6/h8-10,14H,7,11H2,1-6H3.

What are the key properties of ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 402.22 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).