6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid

C25H28N2O3 — CID 10092630

IUPAC6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C25H28N2O3/c1-25(2,24(28)29)14-6-7-15-30-23-17-20(18-10-12-21(26)13-11-18)16-22(27-23)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,26H2,1-2H3,(H,28,29)
InChIKeyXGOACMYASLFVJL-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.66
Rot. Bonds9

About 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid

6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid (PubChem CID 10092630) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
PubChem CID10092630
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C25H28N2O3/c1-25(2,24(28)29)14-6-7-15-30-23-17-20(18-10-12-21(26)13-11-18)16-22(27-23)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,26H2,1-2H3,(H,28,29)
InChIKeyXGOACMYASLFVJL-UHFFFAOYSA-N
XLogP5.66
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid (CID 10092630) is 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The InChIKey is XGOACMYASLFVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2,24(28)29)14-6-7-15-30-23-17-20(18-10-12-21(26)13-11-18)16-22(27-23)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,26H2,1-2H3,(H,28,29).
What are the key properties of 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 10092630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).