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

C17H19BClNO4 — CID 156778759

IUPAC3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(Cl)c1OC
InChIInChI=1S/C17H19BClNO4/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
InChIKeyFSNVCWWCNHXEPX-AWEZNQCLSA-N
MW347.61 g/mol
LogP3.40
Rot. Bonds5

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

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (PubChem CID 156778759) has the molecular formula C17H19BClNO4 and a molecular weight of 347.61 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
PubChem CID156778759
Molecular FormulaC17H19BClNO4
Molecular Weight347.61 g/mol
Exact Mass347.11
IUPAC Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(Cl)c1OC
InChIInChI=1S/C17H19BClNO4/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
InChIKeyFSNVCWWCNHXEPX-AWEZNQCLSA-N
XLogP3.40
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 53.40
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

3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900463
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
CID 174152806
3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
CID 174152763
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (CID 156778759) is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is CCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The InChIKey is FSNVCWWCNHXEPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BClNO4/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-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine has a molecular weight of 347.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is sourced from PubChem (CID 156778759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).