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

C25H25ClN4O3 — CID 14989464

IUPACethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1
InChIInChI=1S/C25H25ClN4O3/c1-3-5-8-21-28-24(26)19(16-31)30(21)15-17-10-12-18(13-11-17)22-23(25(32)33-4-2)29-14-7-6-9-20(29)27-22/h6-7,9-14,16H,3-5,8,15H2,1-2H3
InChIKeyDYMVJIGVLUXLOY-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.23
Rot. Bonds9

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

ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 14989464) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID14989464
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Nameethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1
InChIInChI=1S/C25H25ClN4O3/c1-3-5-8-21-28-24(26)19(16-31)30(21)15-17-10-12-18(13-11-17)22-23(25(32)33-4-2)29-14-7-6-9-20(29)27-22/h6-7,9-14,16H,3-5,8,15H2,1-2H3
InChIKeyDYMVJIGVLUXLOY-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 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate (CID 14989464) is ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is DYMVJIGVLUXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-3-5-8-21-28-24(26)19(16-31)30(21)15-17-10-12-18(13-11-17)22-23(25(32)33-4-2)29-14-7-6-9-20(29)27-22/h6-7,9-14,16H,3-5,8,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[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 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 14989464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).