2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid

C25H27NO3 — CID 10091738

IUPAC2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid
SMILESCc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H27NO3/c1-18-11-13-20(14-12-18)22-16-23(21-9-4-3-5-10-21)26-24(17-22)29-15-7-6-8-19(2)25(27)28/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,27,28)
InChIKeyISBLSCGDCSQHLM-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.99
Rot. Bonds9

About 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid

2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid (PubChem CID 10091738) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid
PubChem CID10091738
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid
SMILESCc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H27NO3/c1-18-11-13-20(14-12-18)22-16-23(21-9-4-3-5-10-21)26-24(17-22)29-15-7-6-8-19(2)25(27)28/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,27,28)
InChIKeyISBLSCGDCSQHLM-UHFFFAOYSA-N
XLogP5.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.99
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 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid?
The IUPAC name of 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid (CID 10091738) is 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid?
The canonical SMILES for 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid is Cc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid?
The InChIKey is ISBLSCGDCSQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-18-11-13-20(14-12-18)22-16-23(21-9-4-3-5-10-21)26-24(17-22)29-15-7-6-8-19(2)25(27)28/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,27,28).
What are the key properties of 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid?
2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]oxy]hexanoic acid is sourced from PubChem (CID 10091738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).