(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate

C18H14BrN3O3 — CID 55332788

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cn2c(C)cccc2n1
InChIInChI=1S/C18H14BrN3O3/c1-3-24-15-8-12(9-20)7-13(19)17(15)25-18(23)14-10-22-11(2)5-4-6-16(22)21-14/h4-8,10H,3H2,1-2H3
InChIKeyKYUPNJHRYLSZBL-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.89
Rot. Bonds4

About (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate

(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 55332788) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID55332788
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cn2c(C)cccc2n1
InChIInChI=1S/C18H14BrN3O3/c1-3-24-15-8-12(9-20)7-13(19)17(15)25-18(23)14-10-22-11(2)5-4-6-16(22)21-14/h4-8,10H,3H2,1-2H3
InChIKeyKYUPNJHRYLSZBL-UHFFFAOYSA-N
XLogP3.89
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666736
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18274010
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
CID 46603250
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 55332788) is (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1cn2c(C)cccc2n1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is KYUPNJHRYLSZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-3-24-15-8-12(9-20)7-13(19)17(15)25-18(23)14-10-22-11(2)5-4-6-16(22)21-14/h4-8,10H,3H2,1-2H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 55332788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).