3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine

C18H21BFNO4 — CID 148717661

IUPAC3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine
SMILESCCCOc1cc(-c2ccc(F)c(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H21BFNO4/c1-3-8-24-17-9-12(4-7-16(17)23-2)15-6-5-14(20)18(21-15)13-10-19(22)25-11-13/h4-7,9,13,22H,3,8,10-11H2,1-2H3
InChIKeyNYLFOXFPOKNLHM-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.28
Rot. Bonds6

About 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine

3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine (PubChem CID 148717661) has the molecular formula C18H21BFNO4 and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine.

Molecular Properties

Compound Name3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine
PubChem CID148717661
Molecular FormulaC18H21BFNO4
Molecular Weight345.18 g/mol
Exact Mass345.15
IUPAC Name3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine
SMILESCCCOc1cc(-c2ccc(F)c(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H21BFNO4/c1-3-8-24-17-9-12(4-7-16(17)23-2)15-6-5-14(20)18(21-15)13-10-19(22)25-11-13/h4-7,9,13,22H,3,8,10-11H2,1-2H3
InChIKeyNYLFOXFPOKNLHM-UHFFFAOYSA-N
XLogP3.28
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PF-07038124
CID 148293990
Dimoxyline
CID 21878
3-(3,4-Dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline
CID 1119276
2-[(6-Fluoro-2-pyridinyl)oxy]-5-(2-methylpropyl)phenol
CID 59191239
2,6-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670567
2-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670575
2-(2,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670579
4-[6-(3,4-Dimethoxyphenyl)-2-pyridinyl]phenol
CID 136502281
US11559538, Example 124
CID 147332594
US11559538, Example 111
CID 147431796
US11559538, Example 81
CID 148447353
US11559538, Example 141
CID 148583742

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine?
The IUPAC name of 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine (CID 148717661) is 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine.
What is the SMILES notation for 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine?
The canonical SMILES for 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine is CCCOc1cc(-c2ccc(F)c(C3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine?
The InChIKey is NYLFOXFPOKNLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO4/c1-3-8-24-17-9-12(4-7-16(17)23-2)15-6-5-14(20)18(21-15)13-10-19(22)25-11-13/h4-7,9,13,22H,3,8,10-11H2,1-2H3.
What are the key properties of 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine?
3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine has a molecular weight of 345.18 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-hydroxyoxaborolan-4-yl)-6-(4-methoxy-3-propoxyphenyl)pyridine is sourced from PubChem (CID 148717661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).