2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H28N2O4 — CID 54471830

IUPAC2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCONC(c1ccccc1)c1cccnc1
InChIInChI=1S/C26H28N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-8,10-11,13,15,17,19,26,28H,4,9,12,14,16,18H2,(H,29,30)
InChIKeyXIWYLPHHCXSYDV-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.67
Rot. Bonds10

About 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 54471830) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID54471830
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCONC(c1ccccc1)c1cccnc1
InChIInChI=1S/C26H28N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-8,10-11,13,15,17,19,26,28H,4,9,12,14,16,18H2,(H,29,30)
InChIKeyXIWYLPHHCXSYDV-UHFFFAOYSA-N
XLogP4.67
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 54471830) is 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2CCONC(c1ccccc1)c1cccnc1.
What is the InChIKey of 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is XIWYLPHHCXSYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-8,10-11,13,15,17,19,26,28H,4,9,12,14,16,18H2,(H,29,30).
What are the key properties of 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[[phenyl(pyridin-3-yl)methyl]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 54471830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).