ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

C25H25ClN4O3 — CID 15675433

IUPACethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(-c3ccccc3)c(C(=O)OCC)n2c1
InChIInChI=1S/C25H25ClN4O3/c1-3-5-11-20-28-24(26)19(16-31)29(20)14-17-12-13-21-27-22(18-9-7-6-8-10-18)23(30(21)15-17)25(32)33-4-2/h6-10,12-13,15-16H,3-5,11,14H2,1-2H3
InChIKeyPZIYBAJYUROLPS-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.23
Rot. Bonds9

About ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 15675433) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID15675433
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Nameethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(-c3ccccc3)c(C(=O)OCC)n2c1
InChIInChI=1S/C25H25ClN4O3/c1-3-5-11-20-28-24(26)19(16-31)29(20)14-17-12-13-21-27-22(18-9-7-6-8-10-18)23(30(21)15-17)25(32)33-4-2/h6-10,12-13,15-16H,3-5,11,14H2,1-2H3
InChIKeyPZIYBAJYUROLPS-UHFFFAOYSA-N
XLogP5.23
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 15675433) is ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(-c3ccccc3)c(C(=O)OCC)n2c1.
What is the InChIKey of ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is PZIYBAJYUROLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-3-5-11-20-28-24(26)19(16-31)29(20)14-17-12-13-21-27-22(18-9-7-6-8-10-18)23(30(21)15-17)25(32)33-4-2/h6-10,12-13,15-16H,3-5,11,14H2,1-2H3.
What are the key properties of ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 15675433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).