methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate

C25H20ClN3O2 — CID 22388324

IUPACmethyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(C)n(Cc3ccc(C#Cc4ccccc4)cc3Cl)c2n1
InChIInChI=1S/C25H20ClN3O2/c1-16-13-22(25(30)31-3)28-24-23(16)27-17(2)29(24)15-20-12-11-19(14-21(20)26)10-9-18-7-5-4-6-8-18/h4-8,11-14H,15H2,1-3H3
InChIKeyFHHUAIDEESDFRM-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.94
Rot. Bonds3

About methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate

methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 22388324) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID22388324
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(C)n(Cc3ccc(C#Cc4ccccc4)cc3Cl)c2n1
InChIInChI=1S/C25H20ClN3O2/c1-16-13-22(25(30)31-3)28-24-23(16)27-17(2)29(24)15-20-12-11-19(14-21(20)26)10-9-18-7-5-4-6-8-18/h4-8,11-14H,15H2,1-3H3
InChIKeyFHHUAIDEESDFRM-UHFFFAOYSA-N
XLogP4.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate (CID 22388324) is methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1cc(C)c2nc(C)n(Cc3ccc(C#Cc4ccccc4)cc3Cl)c2n1.
What is the InChIKey of methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is FHHUAIDEESDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-16-13-22(25(30)31-3)28-24-23(16)27-17(2)29(24)15-20-12-11-19(14-21(20)26)10-9-18-7-5-4-6-8-18/h4-8,11-14H,15H2,1-3H3.
What are the key properties of methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate?
methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 22388324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).