3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C19H20ClN3O3 — CID 22388248

IUPAC3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1
InChIInChI=1S/C19H20ClN3O3/c1-3-4-9-26-14-6-5-13(15(20)10-14)11-23-12(2)21-16-7-8-17(19(24)25)22-18(16)23/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,25)
InChIKeyINKYOIAAMTYNFL-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.32
Rot. Bonds7

About 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388248) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388248
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1
InChIInChI=1S/C19H20ClN3O3/c1-3-4-9-26-14-6-5-13(15(20)10-14)11-23-12(2)21-16-7-8-17(19(24)25)22-18(16)23/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,25)
InChIKeyINKYOIAAMTYNFL-UHFFFAOYSA-N
XLogP4.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388248) is 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is CCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)O)nc32)c(Cl)c1.
What is the InChIKey of 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is INKYOIAAMTYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-3-4-9-26-14-6-5-13(15(20)10-14)11-23-12(2)21-16-7-8-17(19(24)25)22-18(16)23/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).