6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid

C26H27NO5 — CID 10477988

IUPAC6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-26(2,25(28)29)12-6-7-13-30-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)32-17-31-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29)
InChIKeyBHZGPWWJYFBUPW-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.80
Rot. Bonds9

About 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid

6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid (PubChem CID 10477988) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
PubChem CID10477988
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-26(2,25(28)29)12-6-7-13-30-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)32-17-31-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29)
InChIKeyBHZGPWWJYFBUPW-UHFFFAOYSA-N
XLogP5.80
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.80
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 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid (CID 10477988) is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
The InChIKey is BHZGPWWJYFBUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-26(2,25(28)29)12-6-7-13-30-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)32-17-31-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid?
6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 10477988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).