4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid

C36H48N2O3 — CID 67877784

IUPAC4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
SMILESCCCCc1ccc(CCCCOCc2cccc(C=Cc3cccc(NCCC(CC)(CC)C(=O)O)c3)n2)cc1
InChIInChI=1S/C36H48N2O3/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-26-41-28-34-17-11-15-32(38-34)23-22-31-14-10-16-33(27-31)37-25-24-36(5-2,6-3)35(39)40/h10-11,14-23,27,37H,4-9,12-13,24-26,28H2,1-3H3,(H,39,40)
InChIKeyOXQKJYZRJVMOLH-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.83
Rot. Bonds19

About 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid

4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid (PubChem CID 67877784) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
PubChem CID67877784
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC Name4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
SMILESCCCCc1ccc(CCCCOCc2cccc(C=Cc3cccc(NCCC(CC)(CC)C(=O)O)c3)n2)cc1
InChIInChI=1S/C36H48N2O3/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-26-41-28-34-17-11-15-32(38-34)23-22-31-14-10-16-33(27-31)37-25-24-36(5-2,6-3)35(39)40/h10-11,14-23,27,37H,4-9,12-13,24-26,28H2,1-3H3,(H,39,40)
InChIKeyOXQKJYZRJVMOLH-UHFFFAOYSA-N
XLogP8.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.83
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 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The IUPAC name of 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid (CID 67877784) is 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid.
What is the SMILES notation for 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The canonical SMILES for 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid is CCCCc1ccc(CCCCOCc2cccc(C=Cc3cccc(NCCC(CC)(CC)C(=O)O)c3)n2)cc1.
What is the InChIKey of 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The InChIKey is OXQKJYZRJVMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-26-41-28-34-17-11-15-32(38-34)23-22-31-14-10-16-33(27-31)37-25-24-36(5-2,6-3)35(39)40/h10-11,14-23,27,37H,4-9,12-13,24-26,28H2,1-3H3,(H,39,40).
What are the key properties of 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid has a molecular weight of 556.79 g/mol, XLogP of 8.83, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid is sourced from PubChem (CID 67877784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).