2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid

C23H27N3O4 — CID 21468939

IUPAC2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid
SMILESCCCCCCC(C(=O)OCC)n1cnc2ncc(-c3ccccc3C(=O)O)cc21
InChIInChI=1S/C23H27N3O4/c1-3-5-6-7-12-19(23(29)30-4-2)26-15-25-21-20(26)13-16(14-24-21)17-10-8-9-11-18(17)22(27)28/h8-11,13-15,19H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyIHDROYOLUDLOMQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.87
Rot. Bonds10

About 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid

2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid (PubChem CID 21468939) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid
PubChem CID21468939
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid
SMILESCCCCCCC(C(=O)OCC)n1cnc2ncc(-c3ccccc3C(=O)O)cc21
InChIInChI=1S/C23H27N3O4/c1-3-5-6-7-12-19(23(29)30-4-2)26-15-25-21-20(26)13-16(14-24-21)17-10-8-9-11-18(17)22(27)28/h8-11,13-15,19H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyIHDROYOLUDLOMQ-UHFFFAOYSA-N
XLogP4.87
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The IUPAC name of 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid (CID 21468939) is 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The canonical SMILES for 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid is CCCCCCC(C(=O)OCC)n1cnc2ncc(-c3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid?
The InChIKey is IHDROYOLUDLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-5-6-7-12-19(23(29)30-4-2)26-15-25-21-20(26)13-16(14-24-21)17-10-8-9-11-18(17)22(27)28/h8-11,13-15,19H,3-7,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid?
2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid has a molecular weight of 409.49 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethoxy-1-oxooctan-2-yl)imidazo[4,5-b]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 21468939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).