methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

C23H26BF3O5 — CID 57386037

IUPACmethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H26BF3O5/c1-14(16-9-7-8-10-18(16)23(25,26)27)30-19-13-15(11-12-17(19)20(28)29-6)24-31-21(2,3)22(4,5)32-24/h7-14H,1-6H3/t14-/m1/s1
InChIKeyZOFHPVKGHRZGHS-CQSZACIVSA-N
MW450.26 g/mol
LogP4.93
Rot. Bonds5

About methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (PubChem CID 57386037) has the molecular formula C23H26BF3O5 and a molecular weight of 450.26 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
PubChem CID57386037
Molecular FormulaC23H26BF3O5
Molecular Weight450.26 g/mol
Exact Mass450.18
IUPAC Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H26BF3O5/c1-14(16-9-7-8-10-18(16)23(25,26)27)30-19-13-15(11-12-17(19)20(28)29-6)24-31-21(2,3)22(4,5)32-24/h7-14H,1-6H3/t14-/m1/s1
InChIKeyZOFHPVKGHRZGHS-CQSZACIVSA-N
XLogP4.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 57385522
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 51355440
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (CID 57386037) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1O[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The InChIKey is ZOFHPVKGHRZGHS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26BF3O5/c1-14(16-9-7-8-10-18(16)23(25,26)27)30-19-13-15(11-12-17(19)20(28)29-6)24-31-21(2,3)22(4,5)32-24/h7-14H,1-6H3/t14-/m1/s1.
What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate has a molecular weight of 450.26 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is sourced from PubChem (CID 57386037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).