2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid

C22H25NO5 — CID 90408512

IUPAC2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(Oc4ccccn4)c3)(CC1)CO2
InChIInChI=1S/C22H25NO5/c24-20(25)15-26-13-11-22-9-7-21(8-10-22,16-27-22)17-4-3-5-18(14-17)28-19-6-1-2-12-23-19/h1-6,12,14H,7-11,13,15-16H2,(H,24,25)
InChIKeyOEMFSAIVZJPBOQ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid

2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (PubChem CID 90408512) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
PubChem CID90408512
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(Oc4ccccn4)c3)(CC1)CO2
InChIInChI=1S/C22H25NO5/c24-20(25)15-26-13-11-22-9-7-21(8-10-22,16-27-22)17-4-3-5-18(14-17)28-19-6-1-2-12-23-19/h1-6,12,14H,7-11,13,15-16H2,(H,24,25)
InChIKeyOEMFSAIVZJPBOQ-UHFFFAOYSA-N
XLogP3.95
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (CID 90408512) is 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is O=C(O)COCCC12CCC(c3cccc(Oc4ccccn4)c3)(CC1)CO2.
What is the InChIKey of 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The InChIKey is OEMFSAIVZJPBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c24-20(25)15-26-13-11-22-9-7-21(8-10-22,16-27-22)17-4-3-5-18(14-17)28-19-6-1-2-12-23-19/h1-6,12,14H,7-11,13,15-16H2,(H,24,25).
What are the key properties of 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid has a molecular weight of 383.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 90408512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).