1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

C27H31BFNO5 — CID 140801136

IUPAC1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCOc1cc(-c2ccc(C(O)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3CO)cc2)c(F)cn1
InChIInChI=1S/C27H31BFNO5/c1-26(2)27(3,4)35-28(34-26)21-11-10-19(16-31)20(12-21)13-24(32)18-8-6-17(7-9-18)22-14-25(33-5)30-15-23(22)29/h6-12,14-15,24,31-32H,13,16H2,1-5H3
InChIKeyYGHJISSTDRRXBE-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 140801136) has the molecular formula C27H31BFNO5 and a molecular weight of 479.36 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
PubChem CID140801136
Molecular FormulaC27H31BFNO5
Molecular Weight479.36 g/mol
Exact Mass479.23
IUPAC Name1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
SMILESCOc1cc(-c2ccc(C(O)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3CO)cc2)c(F)cn1
InChIInChI=1S/C27H31BFNO5/c1-26(2)27(3,4)35-28(34-26)21-11-10-19(16-31)20(12-21)13-24(32)18-8-6-17(7-9-18)22-14-25(33-5)30-15-23(22)29/h6-12,14-15,24,31-32H,13,16H2,1-5H3
InChIKeyYGHJISSTDRRXBE-UHFFFAOYSA-N
XLogP3.96
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol with MolForge

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Related Compounds

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-ol
CID 170985302
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
(6-methoxy-4-phenyl-3-pyridinyl)methanol
CID 131571511
4-(5-fluoro-2-methoxy-4-pyridinyl)-N-methoxy-N-methylbenzamide
CID 118864044
[5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methanol
CID 125488061
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
2-(2,5-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)ethanol
CID 114938079
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-yl]oxyethanol
CID 142321842

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The IUPAC name of 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 140801136) is 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is COc1cc(-c2ccc(C(O)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3CO)cc2)c(F)cn1.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
The InChIKey is YGHJISSTDRRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BFNO5/c1-26(2)27(3,4)35-28(34-26)21-11-10-19(16-31)20(12-21)13-24(32)18-8-6-17(7-9-18)22-14-25(33-5)30-15-23(22)29/h6-12,14-15,24,31-32H,13,16H2,1-5H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?
1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 479.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-2-[2-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 140801136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).