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

C22H25NO4 — CID 121447022

IUPAC3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccc(OC4CCCC4)n3)ccc2O1
InChIInChI=1S/C22H25NO4/c24-22(25)13-11-18-10-8-16-14-15(9-12-20(16)26-18)19-6-3-7-21(23-19)27-17-4-1-2-5-17/h3,6-7,9,12,14,17-18H,1-2,4-5,8,10-11,13H2,(H,24,25)
InChIKeyRXJKNMGREDDCAU-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.63
Rot. Bonds6

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

3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 121447022) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID121447022
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccc(OC4CCCC4)n3)ccc2O1
InChIInChI=1S/C22H25NO4/c24-22(25)13-11-18-10-8-16-14-15(9-12-20(16)26-18)19-6-3-7-21(23-19)27-17-4-1-2-5-17/h3,6-7,9,12,14,17-18H,1-2,4-5,8,10-11,13H2,(H,24,25)
InChIKeyRXJKNMGREDDCAU-UHFFFAOYSA-N
XLogP4.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 121447022) is 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CCC1CCc2cc(-c3cccc(OC4CCCC4)n3)ccc2O1.
What is the InChIKey of 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is RXJKNMGREDDCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-22(25)13-11-18-10-8-16-14-15(9-12-20(16)26-18)19-6-3-7-21(23-19)27-17-4-1-2-5-17/h3,6-7,9,12,14,17-18H,1-2,4-5,8,10-11,13H2,(H,24,25).
What are the key properties of 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-cyclopentyloxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 121447022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).