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

C17H20BNO4 — CID 146969188

IUPAC3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)ccc1OC
InChIInChI=1S/C17H20BNO4/c1-3-22-17-7-12(4-5-16(17)21-2)13-6-14(10-19-9-13)15-8-18(20)23-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3/t15-/m0/s1
InChIKeyAMBYPZMPQPJCJH-HNNXBMFYSA-N
MW313.16 g/mol
LogP2.75
Rot. Bonds5

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

3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (PubChem CID 146969188) has the molecular formula C17H20BNO4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
PubChem CID146969188
Molecular FormulaC17H20BNO4
Molecular Weight313.16 g/mol
Exact Mass313.15
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)ccc1OC
InChIInChI=1S/C17H20BNO4/c1-3-22-17-7-12(4-5-16(17)21-2)13-6-14(10-19-9-13)15-8-18(20)23-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3/t15-/m0/s1
InChIKeyAMBYPZMPQPJCJH-HNNXBMFYSA-N
XLogP2.75
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.75
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-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (CID 146969188) is 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is CCOc1cc(-c2cncc([C@@H]3COB(O)C3)c2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The InChIKey is AMBYPZMPQPJCJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20BNO4/c1-3-22-17-7-12(4-5-16(17)21-2)13-6-14(10-19-9-13)15-8-18(20)23-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine has a molecular weight of 313.16 g/mol, XLogP of 2.75, 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]pyridine is sourced from PubChem (CID 146969188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).