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

C18H22BNO4 — CID 148870593

IUPAC3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC
InChIInChI=1S/C18H22BNO4/c1-4-23-18-7-13(5-6-17(18)22-3)15-9-20-10-16(12(15)2)14-8-19(21)24-11-14/h5-7,9-10,14,21H,4,8,11H2,1-3H3
InChIKeyPBCDQTPZNZNWEJ-UHFFFAOYSA-N
MW327.19 g/mol
LogP3.06
Rot. Bonds5

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

3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine (PubChem CID 148870593) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
PubChem CID148870593
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC
InChIInChI=1S/C18H22BNO4/c1-4-23-18-7-13(5-6-17(18)22-3)15-9-20-10-16(12(15)2)14-8-19(21)24-11-14/h5-7,9-10,14,21H,4,8,11H2,1-3H3
InChIKeyPBCDQTPZNZNWEJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine (CID 148870593) is 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine is CCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
The InChIKey is PBCDQTPZNZNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-4-23-18-7-13(5-6-17(18)22-3)15-9-20-10-16(12(15)2)14-8-19(21)24-11-14/h5-7,9-10,14,21H,4,8,11H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine?
3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)-4-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-(2-hydroxyoxaborolan-4-yl)-4-methylpyridine is sourced from PubChem (CID 148870593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).