6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid

C24H24ClNO3 — CID 10047140

IUPAC6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C24H24ClNO3/c1-17(24(27)28)8-5-6-13-29-23-16-20(19-11-7-12-21(25)14-19)15-22(26-23)18-9-3-2-4-10-18/h2-4,7,9-12,14-17H,5-6,8,13H2,1H3,(H,27,28)
InChIKeyGASIPYCKTLVFKT-UHFFFAOYSA-N
MW409.91 g/mol
LogP6.34
Rot. Bonds9

About 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid

6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (PubChem CID 10047140) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
PubChem CID10047140
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C24H24ClNO3/c1-17(24(27)28)8-5-6-13-29-23-16-20(19-11-7-12-21(25)14-19)15-22(26-23)18-9-3-2-4-10-18/h2-4,7,9-12,14-17H,5-6,8,13H2,1H3,(H,27,28)
InChIKeyGASIPYCKTLVFKT-UHFFFAOYSA-N
XLogP6.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The IUPAC name of 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (CID 10047140) is 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.
What is the SMILES notation for 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The canonical SMILES for 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is CC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The InChIKey is GASIPYCKTLVFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-17(24(27)28)8-5-6-13-29-23-16-20(19-11-7-12-21(25)14-19)15-22(26-23)18-9-3-2-4-10-18/h2-4,7,9-12,14-17H,5-6,8,13H2,1H3,(H,27,28).
What are the key properties of 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid has a molecular weight of 409.91 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chlorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is sourced from PubChem (CID 10047140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).