(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid

C29H36B2F3NO8 — CID 161071014

IUPAC(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
SMILESCOc1ccccc1B(O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C7H9BO3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;1-11-7-5-3-2-4-6(7)8(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);2-5,9-10H,1H3
InChIKeyUEQRDLLQNJDIFX-UHFFFAOYSA-N
MW605.22 g/mol
LogP3.37
Rot. Bonds7

About (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid

(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (PubChem CID 161071014) has the molecular formula C29H36B2F3NO8 and a molecular weight of 605.22 g/mol. Its IUPAC name is (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
PubChem CID161071014
Molecular FormulaC29H36B2F3NO8
Molecular Weight605.22 g/mol
Exact Mass605.26
IUPAC Name(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
SMILESCOc1ccccc1B(O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C7H9BO3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;1-11-7-5-3-2-4-6(7)8(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);2-5,9-10H,1H3
InChIKeyUEQRDLLQNJDIFX-UHFFFAOYSA-N
XLogP3.37
TPSA127.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.22
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The IUPAC name of (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (CID 161071014) is (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid.
What is the SMILES notation for (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The canonical SMILES for (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid is COc1ccccc1B(O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.
What is the InChIKey of (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The InChIKey is UEQRDLLQNJDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C9H10O3.C7H9BO3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;1-11-7-5-3-2-4-6(7)8(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);2-5,9-10H,1H3.
What are the key properties of (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
(2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid has a molecular weight of 605.22 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid is sourced from PubChem (CID 161071014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).