[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate

C15H17Cl2N3O4 — CID 5270782

IUPAC[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2cc(Cl)c(Cl)nc21)COC(C)=O
InChIInChI=1S/C15H17Cl2N3O4/c1-9(21)23-6-11(7-24-10(2)22)3-4-20-8-18-13-5-12(16)14(17)19-15(13)20/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyUJNLIVFMTXGCOI-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.87
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate (PubChem CID 5270782) has the molecular formula C15H17Cl2N3O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate
PubChem CID5270782
Molecular FormulaC15H17Cl2N3O4
Molecular Weight374.22 g/mol
Exact Mass373.06
IUPAC Name[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2cc(Cl)c(Cl)nc21)COC(C)=O
InChIInChI=1S/C15H17Cl2N3O4/c1-9(21)23-6-11(7-24-10(2)22)3-4-20-8-18-13-5-12(16)14(17)19-15(13)20/h5,8,11H,3-4,6-7H2,1-2H3
InChIKeyUJNLIVFMTXGCOI-UHFFFAOYSA-N
XLogP2.87
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate (CID 5270782) is [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2cc(Cl)c(Cl)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate?
The InChIKey is UJNLIVFMTXGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O4/c1-9(21)23-6-11(7-24-10(2)22)3-4-20-8-18-13-5-12(16)14(17)19-15(13)20/h5,8,11H,3-4,6-7H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate has a molecular weight of 374.22 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)butyl] acetate is sourced from PubChem (CID 5270782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).