6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid

C26H30N2O3 — CID 10387303

IUPAC6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid
SMILESCC(C)Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H30N2O3/c1-19(2)27-23-14-12-20(13-15-23)22-17-24(21-9-5-3-6-10-21)28-25(18-22)31-16-8-4-7-11-26(29)30/h3,5-6,9-10,12-15,17-19,27H,4,7-8,11,16H2,1-2H3,(H,29,30)
InChIKeyMFBASASUQBXISA-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.26
Rot. Bonds11

About 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid

6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid (PubChem CID 10387303) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid.

Molecular Properties

Compound Name6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid
PubChem CID10387303
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid
SMILESCC(C)Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H30N2O3/c1-19(2)27-23-14-12-20(13-15-23)22-17-24(21-9-5-3-6-10-21)28-25(18-22)31-16-8-4-7-11-26(29)30/h3,5-6,9-10,12-15,17-19,27H,4,7-8,11,16H2,1-2H3,(H,29,30)
InChIKeyMFBASASUQBXISA-UHFFFAOYSA-N
XLogP6.26
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
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-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid?
The IUPAC name of 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid (CID 10387303) is 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid.
What is the SMILES notation for 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid?
The canonical SMILES for 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid is CC(C)Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1.
What is the InChIKey of 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid?
The InChIKey is MFBASASUQBXISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-19(2)27-23-14-12-20(13-15-23)22-17-24(21-9-5-3-6-10-21)28-25(18-22)31-16-8-4-7-11-26(29)30/h3,5-6,9-10,12-15,17-19,27H,4,7-8,11,16H2,1-2H3,(H,29,30).
What are the key properties of 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid?
6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid has a molecular weight of 418.54 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-phenyl-4-[4-(propan-2-ylamino)phenyl]-2-pyridinyl]oxy]hexanoic acid is sourced from PubChem (CID 10387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).