3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine

C18H21BFNO4 — CID 148583742

IUPAC3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C)c(F)cc1OC
InChIInChI=1S/C18H21BFNO4/c1-4-24-18-5-13(16(20)6-17(18)23-3)15-9-21-8-14(11(15)2)12-7-19(22)25-10-12/h5-6,8-9,12,22H,4,7,10H2,1-3H3
InChIKeyMZGQDWOJCCKITF-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.20
Rot. Bonds5

About 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine

3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine (PubChem CID 148583742) has the molecular formula C18H21BFNO4 and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine.

Molecular Properties

Compound Name3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
PubChem CID148583742
Molecular FormulaC18H21BFNO4
Molecular Weight345.18 g/mol
Exact Mass345.15
IUPAC Name3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C)c(F)cc1OC
InChIInChI=1S/C18H21BFNO4/c1-4-24-18-5-13(16(20)6-17(18)23-3)15-9-21-8-14(11(15)2)12-7-19(22)25-10-12/h5-6,8-9,12,22H,4,7,10H2,1-3H3
InChIKeyMZGQDWOJCCKITF-UHFFFAOYSA-N
XLogP3.20
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.20
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-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The IUPAC name of 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine (CID 148583742) is 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine.
What is the SMILES notation for 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The canonical SMILES for 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine is CCOc1cc(-c2cncc(C3COB(O)C3)c2C)c(F)cc1OC.
What is the InChIKey of 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The InChIKey is MZGQDWOJCCKITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO4/c1-4-24-18-5-13(16(20)6-17(18)23-3)15-9-21-8-14(11(15)2)12-7-19(22)25-10-12/h5-6,8-9,12,22H,4,7,10H2,1-3H3.
What are the key properties of 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine has a molecular weight of 345.18 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-fluoro-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine is sourced from PubChem (CID 148583742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).