methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

C23H26BFO4 — CID 71265894

About methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265894) has the molecular formula C23H26BFO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 71265894
• Molecular Formula: C23H26BFO4
• Molecular Weight: 396.27 g/mol
• Exact Mass: 396.19
• IUPAC Name: methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)cc2)CC1
• InChI: InChI=1S/C23H26BFO4/c1-21(2)22(3,4)29-24(28-21)17-10-11-18(19(25)14-17)15-6-8-16(9-7-15)23(12-13-23)20(26)27-5/h6-11,14H,12-13H2,1-5H3
• InChIKey: XAGYKVWLPINEKQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.27
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265894) is methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)cc2)CC1.

What is the InChIKey of methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is XAGYKVWLPINEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BFO4/c1-21(2)22(3,4)29-24(28-21)17-10-11-18(19(25)14-17)15-6-8-16(9-7-15)23(12-13-23)20(26)27-5/h6-11,14H,12-13H2,1-5H3.

What are the key properties of methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?

methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).