3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C23H18ClN3O2 — CID 22387747

IUPAC3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClN3O2/c1-15-25-20-11-12-21(23(28)29)26-22(20)27(15)14-18-10-9-17(13-19(18)24)8-7-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,28,29)/b8-7+
InChIKeyWYJNWJFQEZEXOC-BQYQJAHWSA-N
MW403.87 g/mol
LogP5.31
Rot. Bonds5

About 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22387747) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22387747
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C23H18ClN3O2/c1-15-25-20-11-12-21(23(28)29)26-22(20)27(15)14-18-10-9-17(13-19(18)24)8-7-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,28,29)/b8-7+
InChIKeyWYJNWJFQEZEXOC-BQYQJAHWSA-N
XLogP5.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22387747) is 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(/C=C/c2ccccc2)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is WYJNWJFQEZEXOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-15-25-20-11-12-21(23(28)29)26-22(20)27(15)14-18-10-9-17(13-19(18)24)8-7-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,28,29)/b8-7+.
What are the key properties of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22387747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).