3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine

C17H19BFNO4 — CID 156778918

IUPAC3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(F)c1OC
InChIInChI=1S/C17H19BFNO4/c1-3-23-16-6-11(5-15(19)17(16)22-2)12-4-13(9-20-8-12)14-7-18(21)24-10-14/h4-6,8-9,14,21H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyVGMJYZGTXNEQDA-AWEZNQCLSA-N
MW331.15 g/mol
LogP2.89
Rot. Bonds5

About 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine

3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (PubChem CID 156778918) has the molecular formula C17H19BFNO4 and a molecular weight of 331.15 g/mol. Its IUPAC name is 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.

Molecular Properties

Compound Name3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
PubChem CID156778918
Molecular FormulaC17H19BFNO4
Molecular Weight331.15 g/mol
Exact Mass331.14
IUPAC Name3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(F)c1OC
InChIInChI=1S/C17H19BFNO4/c1-3-23-16-6-11(5-15(19)17(16)22-2)12-4-13(9-20-8-12)14-7-18(21)24-10-14/h4-6,8-9,14,21H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyVGMJYZGTXNEQDA-AWEZNQCLSA-N
XLogP2.89
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.89
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
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
5-Hexyl-2-pyridin-2-yloxyphenol
CID 44450183
US11559538, Example 16
CID 147205173
3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyridine
CID 25180306
2-(Cyclopentyloxy)-4-[alpha-(4-pyridylmethyl)benzyl]anisole
CID 9885877
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 10407016
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-fluoro-phenyl)-ethyl]-pyridine
CID 19959346
3-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 19959348
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-methoxy-phenyl)-ethyl]-pyridine
CID 19959383
4-[(R)-1-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-phenol
CID 44281910

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The IUPAC name of 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (CID 156778918) is 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.
What is the SMILES notation for 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The canonical SMILES for 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is CCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(F)c1OC.
What is the InChIKey of 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The InChIKey is VGMJYZGTXNEQDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BFNO4/c1-3-23-16-6-11(5-15(19)17(16)22-2)12-4-13(9-20-8-12)14-7-18(21)24-10-14/h4-6,8-9,14,21H,3,7,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine has a molecular weight of 331.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-fluoro-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is sourced from PubChem (CID 156778918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).