2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde

C22H25BF3NO5 — CID 140933788

IUPAC2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C22H25BF3NO5/c1-13-14(8-7-9-17(13)23-31-20(2,3)21(4,5)32-23)12-30-19-16(22(24,25)26)10-15(11-28)18(27-19)29-6/h7-11H,12H2,1-6H3
InChIKeyMNHBMOOAAZSKGX-UHFFFAOYSA-N
MW451.25 g/mol
LogP4.11
Rot. Bonds6

About 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde

2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 140933788) has the molecular formula C22H25BF3NO5 and a molecular weight of 451.25 g/mol. Its IUPAC name is 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID140933788
Molecular FormulaC22H25BF3NO5
Molecular Weight451.25 g/mol
Exact Mass451.18
IUPAC Name2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C22H25BF3NO5/c1-13-14(8-7-9-17(13)23-31-20(2,3)21(4,5)32-23)12-30-19-16(22(24,25)26)10-15(11-28)18(27-19)29-6/h7-11H,12H2,1-6H3
InChIKeyMNHBMOOAAZSKGX-UHFFFAOYSA-N
XLogP4.11
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-YL)methoxy)nicotinaldehyde
CID 117941962
5-(1,1-Difluoroethyl)-6-methyl-2-phenylmethoxypyridine-3-carbaldehyde
CID 21690535
2,6-Bis(3-trifluoromethylphenoxy)pyridine-3-carboxaldehyde
CID 57430037
1-[5-(1,1-Difluoroethyl)-6-methyl-2-phenylmethoxy-3-pyridinyl]ethanone
CID 89706973
6-[(3-Bromo-2-methylphenyl)methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 135360778
6-[[3-[3-[[5-Formyl-6-methoxy-3-(trifluoromethyl)pyridin-2-yl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 135361349
6-[[3-[2-Fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 135361431
6-[[2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 140933767
6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 150984964
6-[[4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 150984965
6-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 164520837
2-Methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 170983434

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 140933788) is 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2C)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is MNHBMOOAAZSKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BF3NO5/c1-13-14(8-7-9-17(13)23-31-20(2,3)21(4,5)32-23)12-30-19-16(22(24,25)26)10-15(11-28)18(27-19)29-6/h7-11H,12H2,1-6H3.
What are the key properties of 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 451.25 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 140933788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).