3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine

C23H20BrNO3 — CID 139229556

IUPAC3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine
SMILESCCOc1ccc(C#Cc2ncccc2OCc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C23H20BrNO3/c1-3-27-19-9-6-17(7-10-19)8-13-22-23(5-4-14-25-22)28-16-18-15-20(26-2)11-12-21(18)24/h4-7,9-12,14-15H,3,16H2,1-2H3
InChIKeyUGZWJHWOBJPDLW-UHFFFAOYSA-N
MW438.32 g/mol
LogP5.23
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine

3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine (PubChem CID 139229556) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine
PubChem CID139229556
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine
SMILESCCOc1ccc(C#Cc2ncccc2OCc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C23H20BrNO3/c1-3-27-19-9-6-17(7-10-19)8-13-22-23(5-4-14-25-22)28-16-18-15-20(26-2)11-12-21(18)24/h4-7,9-12,14-15H,3,16H2,1-2H3
InChIKeyUGZWJHWOBJPDLW-UHFFFAOYSA-N
XLogP5.23
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine
CID 139229550
8-[(2-bromo-5-methoxyphenyl)methoxy]quinoline
CID 25270942
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanol
CID 65323216
1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
CID 114321028
(1R)-1-[5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanamine
CID 65322330
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
4-[(2-bromo-5-methoxyphenyl)methoxy]benzenesulfonyl chloride
CID 65324002

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine (CID 139229556) is 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine is CCOc1ccc(C#Cc2ncccc2OCc2cc(OC)ccc2Br)cc1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine?
The InChIKey is UGZWJHWOBJPDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-3-27-19-9-6-17(7-10-19)8-13-22-23(5-4-14-25-22)28-16-18-15-20(26-2)11-12-21(18)24/h4-7,9-12,14-15H,3,16H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine?
3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine has a molecular weight of 438.32 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 139229556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).