4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

C18H20BF2NO4 — CID 152604891

IUPAC4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C(F)F)ccc1OC
InChIInChI=1S/C18H20BF2NO4/c1-3-25-16-6-11(4-5-15(16)24-2)13-8-22-9-14(17(13)18(20)21)12-7-19(23)26-10-12/h4-6,8-9,12,18,23H,3,7,10H2,1-2H3
InChIKeyYYHIGCRTQLFVLJ-UHFFFAOYSA-N
MW363.17 g/mol
LogP3.69
Rot. Bonds6

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

4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 152604891) has the molecular formula C18H20BF2NO4 and a molecular weight of 363.17 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID152604891
Molecular FormulaC18H20BF2NO4
Molecular Weight363.17 g/mol
Exact Mass363.15
IUPAC Name4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2C(F)F)ccc1OC
InChIInChI=1S/C18H20BF2NO4/c1-3-25-16-6-11(4-5-15(16)24-2)13-8-22-9-14(17(13)18(20)21)12-7-19(23)26-10-12/h4-6,8-9,12,18,23H,3,7,10H2,1-2H3
InChIKeyYYHIGCRTQLFVLJ-UHFFFAOYSA-N
XLogP3.69
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.69
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
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
5-Hexyl-2-pyridin-2-yloxyphenol
CID 44450183
3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyridine
CID 25180306
4-[2-[3,4-Bis(difluoromethoxy)phenyl]-2-[4-[(4-fluorophenoxy)methyl]phenyl]ethyl]-1-oxidopyridin-1-ium
CID 44282725
2-(Cyclopentyloxy)-4-[alpha-(4-pyridylmethyl)benzyl]anisole
CID 9885877
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 10407016
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-fluoro-phenyl)-ethyl]-pyridine
CID 19959346
3-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 19959348
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-methoxy-phenyl)-ethyl]-pyridine
CID 19959383
4-[(R)-1-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-phenol
CID 44281910

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 152604891) is 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is CCOc1cc(-c2cncc(C3COB(O)C3)c2C(F)F)ccc1OC.
What is the InChIKey of 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is YYHIGCRTQLFVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF2NO4/c1-3-25-16-6-11(4-5-15(16)24-2)13-8-22-9-14(17(13)18(20)21)12-7-19(23)26-10-12/h4-6,8-9,12,18,23H,3,7,10H2,1-2H3.
What are the key properties of 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 363.17 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-(3-ethoxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 152604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).