methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate

C21H19N3O2 — CID 155027257

IUPACmethyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESC=N/C=C\C(=C/C)c1ccc2ncc(-c3ccc(C(=O)OC)cc3)n2c1
InChIInChI=1S/C21H19N3O2/c1-4-15(11-12-22-2)18-9-10-20-23-13-19(24(20)14-18)16-5-7-17(8-6-16)21(25)26-3/h4-14H,2H2,1,3H3/b12-11-,15-4+
InChIKeyJGKUHPIBWALGTL-SIWLUJLRSA-N
MW345.40 g/mol
LogP4.41
Rot. Bonds5

About methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate

methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 155027257) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate
PubChem CID155027257
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESC=N/C=C\C(=C/C)c1ccc2ncc(-c3ccc(C(=O)OC)cc3)n2c1
InChIInChI=1S/C21H19N3O2/c1-4-15(11-12-22-2)18-9-10-20-23-13-19(24(20)14-18)16-5-7-17(8-6-16)21(25)26-3/h4-14H,2H2,1,3H3/b12-11-,15-4+
InChIKeyJGKUHPIBWALGTL-SIWLUJLRSA-N
XLogP4.41
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate (CID 155027257) is methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate is C=N/C=C\C(=C/C)c1ccc2ncc(-c3ccc(C(=O)OC)cc3)n2c1.
What is the InChIKey of methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate?
The InChIKey is JGKUHPIBWALGTL-SIWLUJLRSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-4-15(11-12-22-2)18-9-10-20-23-13-19(24(20)14-18)16-5-7-17(8-6-16)21(25)26-3/h4-14H,2H2,1,3H3/b12-11-,15-4+.
What are the key properties of methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate?
methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]imidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 155027257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).