2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine

C18H19BF3NO4 — CID 146906713

IUPAC2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2cc(C(F)(F)F)cc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H19BF3NO4/c1-3-26-17-6-11(4-5-16(17)25-2)14-7-13(18(20,21)22)8-15(23-14)12-9-19(24)27-10-12/h4-8,12,24H,3,9-10H2,1-2H3
InChIKeyAAMYLXZTQKRBIG-UHFFFAOYSA-N
MW381.16 g/mol
LogP3.77
Rot. Bonds5

About 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine

2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine (PubChem CID 146906713) has the molecular formula C18H19BF3NO4 and a molecular weight of 381.16 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine
PubChem CID146906713
Molecular FormulaC18H19BF3NO4
Molecular Weight381.16 g/mol
Exact Mass381.14
IUPAC Name2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2cc(C(F)(F)F)cc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H19BF3NO4/c1-3-26-17-6-11(4-5-16(17)25-2)14-7-13(18(20,21)22)8-15(23-14)12-9-19(24)27-10-12/h4-8,12,24H,3,9-10H2,1-2H3
InChIKeyAAMYLXZTQKRBIG-UHFFFAOYSA-N
XLogP3.77
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.16
LogP ≤ 53.77
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

PF-07038124
CID 148293990
Dimoxyline
CID 21878
2,6-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670567
2-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670575
4-[6-(3,4-Dimethoxyphenyl)-2-pyridinyl]phenol
CID 136502281
US11559538, Example 124
CID 147332594
US11559538, Example 111
CID 147431796
US11559538, Example 81
CID 148447353
US11559538, Example 141
CID 148583742
US11559538, Example 17
CID 151401374
US11559538, Example 138
CID 152604891
US11559538, Example 13
CID 156778918

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine (CID 146906713) is 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine is CCOc1cc(-c2cc(C(F)(F)F)cc(C3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine?
The InChIKey is AAMYLXZTQKRBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO4/c1-3-26-17-6-11(4-5-16(17)25-2)14-7-13(18(20,21)22)8-15(23-14)12-9-19(24)27-10-12/h4-8,12,24H,3,9-10H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine?
2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine has a molecular weight of 381.16 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 146906713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).