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

C18H22BNO4 — CID 149472731

IUPAC3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
SMILESCCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)ccc1OC
InChIInChI=1S/C18H22BNO4/c1-4-23-18-8-13(5-6-17(18)22-3)16-7-14(10-20-12(16)2)15-9-19(21)24-11-15/h5-8,10,15,21H,4,9,11H2,1-3H3/t15-/m0/s1
InChIKeyZBRGRDVCYGRAEF-HNNXBMFYSA-N
MW327.19 g/mol
LogP3.06
Rot. Bonds5

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

3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine (PubChem CID 149472731) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
PubChem CID149472731
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
SMILESCCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)ccc1OC
InChIInChI=1S/C18H22BNO4/c1-4-23-18-8-13(5-6-17(18)22-3)16-7-14(10-20-12(16)2)15-9-19(21)24-11-15/h5-8,10,15,21H,4,9,11H2,1-3H3/t15-/m0/s1
InChIKeyZBRGRDVCYGRAEF-HNNXBMFYSA-N
XLogP3.06
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.06
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

5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 148635270
(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900463
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900438
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
CID 150906143

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine (CID 149472731) is 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine is CCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine?
The InChIKey is ZBRGRDVCYGRAEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-4-23-18-8-13(5-6-17(18)22-3)16-7-14(10-20-12(16)2)15-9-19(21)24-11-15/h5-8,10,15,21H,4,9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine?
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine has a molecular weight of 327.19 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine is sourced from PubChem (CID 149472731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).