3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C21H23NO4 — CID 121446904

IUPAC3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccc(OC4CCC4)n3)ccc2O1
InChIInChI=1S/C21H23NO4/c23-21(24)12-10-17-9-7-15-13-14(8-11-19(15)25-17)18-5-2-6-20(22-18)26-16-3-1-4-16/h2,5-6,8,11,13,16-17H,1,3-4,7,9-10,12H2,(H,23,24)
InChIKeyLKZCYTLPAPGUML-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.24
Rot. Bonds6

About 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 121446904) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID121446904
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccc(OC4CCC4)n3)ccc2O1
InChIInChI=1S/C21H23NO4/c23-21(24)12-10-17-9-7-15-13-14(8-11-19(15)25-17)18-5-2-6-20(22-18)26-16-3-1-4-16/h2,5-6,8,11,13,16-17H,1,3-4,7,9-10,12H2,(H,23,24)
InChIKeyLKZCYTLPAPGUML-UHFFFAOYSA-N
XLogP4.24
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 121446904) is 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CCC1CCc2cc(-c3cccc(OC4CCC4)n3)ccc2O1.
What is the InChIKey of 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is LKZCYTLPAPGUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21(24)12-10-17-9-7-15-13-14(8-11-19(15)25-17)18-5-2-6-20(22-18)26-16-3-1-4-16/h2,5-6,8,11,13,16-17H,1,3-4,7,9-10,12H2,(H,23,24).
What are the key properties of 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-cyclobutyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 121446904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).