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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).