6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

C20H23BFNO5 — CID 140933767

IUPAC6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1C=O
InChIInChI=1S/C20H23BFNO5/c1-19(2)20(3,4)28-21(27-19)15-8-6-7-14(17(15)22)12-26-16-10-9-13(11-24)18(23-16)25-5/h6-11H,12H2,1-5H3
InChIKeyBIHIMYJOUCXHIT-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.92
Rot. Bonds6

About 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 140933767) has the molecular formula C20H23BFNO5 and a molecular weight of 387.22 g/mol. Its IUPAC name is 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID140933767
Molecular FormulaC20H23BFNO5
Molecular Weight387.22 g/mol
Exact Mass387.17
IUPAC Name6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1C=O
InChIInChI=1S/C20H23BFNO5/c1-19(2)20(3,4)28-21(27-19)15-8-6-7-14(17(15)22)12-26-16-10-9-13(11-24)18(23-16)25-5/h6-11H,12H2,1-5H3
InChIKeyBIHIMYJOUCXHIT-UHFFFAOYSA-N
XLogP2.92
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.92
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

7-(benzyloxy)-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53323739
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
Tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate
CID 58368255
Methyl 6-[(3-fluorophenyl)methoxy]-2-methylpyridine-3-carboxylate
CID 58368256
4-(6-Fluoro-5-formyl-pyridin-2-yloxy)-benzoic acid methyl ester
CID 58834996
6-(2-Fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)-2-methoxynicotinonitrile
CID 86636443
2-(2,2-Difluoro-ethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenoxy]-nicotinonitrile
CID 86636461
Ethyl 2-(2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)nicotinate
CID 86727984
1-(6-(2,2-Difluoroethoxy)-2-methoxypyridin-3-yl)ethanone
CID 87426861
2-(1,1-Difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile
CID 89615036

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 140933767) is 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(OCc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1C=O.
What is the InChIKey of 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is BIHIMYJOUCXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFNO5/c1-19(2)20(3,4)28-21(27-19)15-8-6-7-14(17(15)22)12-26-16-10-9-13(11-24)18(23-16)25-5/h6-11H,12H2,1-5H3.
What are the key properties of 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 387.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 140933767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).