3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

C18H21BFNO4 — CID 147431796

IUPAC3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIInChI=1S/C18H21BFNO4/c1-3-4-24-18-6-15(16(20)7-17(18)23-2)13-5-12(9-21-10-13)14-8-19(22)25-11-14/h5-7,9-10,14,22H,3-4,8,11H2,1-2H3
InChIKeyDUMIUWQTBXATJX-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.28
Rot. Bonds6

About 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 147431796) has the molecular formula C18H21BFNO4 and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID147431796
Molecular FormulaC18H21BFNO4
Molecular Weight345.18 g/mol
Exact Mass345.15
IUPAC Name3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIInChI=1S/C18H21BFNO4/c1-3-4-24-18-6-15(16(20)7-17(18)23-2)13-5-12(9-21-10-13)14-8-19(22)25-11-14/h5-7,9-10,14,22H,3-4,8,11H2,1-2H3
InChIKeyDUMIUWQTBXATJX-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 147431796) is 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is CCCOc1cc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC.
What is the InChIKey of 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is DUMIUWQTBXATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO4/c1-3-4-24-18-6-15(16(20)7-17(18)23-2)13-5-12(9-21-10-13)14-8-19(22)25-11-14/h5-7,9-10,14,22H,3-4,8,11H2,1-2H3.
What are the key properties of 3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
3-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)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-(2-fluoro-4-methoxy-5-propoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 147431796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).