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

C25H27NO4 — CID 10341242

IUPAC6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCOc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1
InChIInChI=1S/C25H27NO4/c1-18(25(27)28)9-6-7-14-30-24-17-21(20-12-8-13-22(15-20)29-2)16-23(26-24)19-10-4-3-5-11-19/h3-5,8,10-13,15-18H,6-7,9,14H2,1-2H3,(H,27,28)
InChIKeyCLCYPUVDBPCOQP-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.69
Rot. Bonds10

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

6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (PubChem CID 10341242) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
PubChem CID10341242
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCOc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1
InChIInChI=1S/C25H27NO4/c1-18(25(27)28)9-6-7-14-30-24-17-21(20-12-8-13-22(15-20)29-2)16-23(26-24)19-10-4-3-5-11-19/h3-5,8,10-13,15-18H,6-7,9,14H2,1-2H3,(H,27,28)
InChIKeyCLCYPUVDBPCOQP-UHFFFAOYSA-N
XLogP5.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The IUPAC name of 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (CID 10341242) is 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.
What is the SMILES notation for 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The canonical SMILES for 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is COc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1.
What is the InChIKey of 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The InChIKey is CLCYPUVDBPCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18(25(27)28)9-6-7-14-30-24-17-21(20-12-8-13-22(15-20)29-2)16-23(26-24)19-10-4-3-5-11-19/h3-5,8,10-13,15-18H,6-7,9,14H2,1-2H3,(H,27,28).
What are the key properties of 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid has a molecular weight of 405.49 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is sourced from PubChem (CID 10341242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).