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

C36H46N2O3 — CID 67877844

IUPAC4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(C4CCC4)cc3)n2)c1)C(=O)O
InChIInChI=1S/C36H46N2O3/c1-3-36(4-2,35(39)40)23-24-37-33-15-7-11-29(26-33)19-22-32-14-9-16-34(38-32)27-41-25-6-5-10-28-17-20-31(21-18-28)30-12-8-13-30/h7,9,11,14-22,26,30,37H,3-6,8,10,12-13,23-25,27H2,1-2H3,(H,39,40)
InChIKeyKZXYVYUEPSNTGL-UHFFFAOYSA-N
MW554.78 g/mol
LogP8.75
Rot. Bonds17

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

4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid (PubChem CID 67877844) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
PubChem CID67877844
Molecular FormulaC36H46N2O3
Molecular Weight554.78 g/mol
Exact Mass554.35
IUPAC Name4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(C4CCC4)cc3)n2)c1)C(=O)O
InChIInChI=1S/C36H46N2O3/c1-3-36(4-2,35(39)40)23-24-37-33-15-7-11-29(26-33)19-22-32-14-9-16-34(38-32)27-41-25-6-5-10-28-17-20-31(21-18-28)30-12-8-13-30/h7,9,11,14-22,26,30,37H,3-6,8,10,12-13,23-25,27H2,1-2H3,(H,39,40)
InChIKeyKZXYVYUEPSNTGL-UHFFFAOYSA-N
XLogP8.75
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 58.75
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-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The IUPAC name of 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid (CID 67877844) is 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid.
What is the SMILES notation for 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The canonical SMILES for 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(C4CCC4)cc3)n2)c1)C(=O)O.
What is the InChIKey of 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
The InChIKey is KZXYVYUEPSNTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-3-36(4-2,35(39)40)23-24-37-33-15-7-11-29(26-33)19-22-32-14-9-16-34(38-32)27-41-25-6-5-10-28-17-20-31(21-18-28)30-12-8-13-30/h7,9,11,14-22,26,30,37H,3-6,8,10,12-13,23-25,27H2,1-2H3,(H,39,40).
What are the key properties of 4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid?
4-[3-[2-[6-[4-(4-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid has a molecular weight of 554.78 g/mol, XLogP of 8.75, 17 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-cyclobutylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid is sourced from PubChem (CID 67877844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).