2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid

C36H48N2O3 — CID 67877868

IUPAC2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(CC(C)C)cc3)n2)c1)C(=O)O
InChIInChI=1S/C36H48N2O3/c1-5-36(6-2,35(39)40)22-23-37-33-14-9-12-30(26-33)20-21-32-13-10-15-34(38-32)27-41-24-8-7-11-29-16-18-31(19-17-29)25-28(3)4/h9-10,12-21,26,28,37H,5-8,11,22-25,27H2,1-4H3,(H,39,40)
InChIKeyQJYYGXCFNQYYGP-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.68
Rot. Bonds18

About 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877868) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
PubChem CID67877868
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC Name2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(CC(C)C)cc3)n2)c1)C(=O)O
InChIInChI=1S/C36H48N2O3/c1-5-36(6-2,35(39)40)22-23-37-33-14-9-12-30(26-33)20-21-32-13-10-15-34(38-32)27-41-24-8-7-11-29-16-18-31(19-17-29)25-28(3)4/h9-10,12-21,26,28,37H,5-8,11,22-25,27H2,1-4H3,(H,39,40)
InChIKeyQJYYGXCFNQYYGP-UHFFFAOYSA-N
XLogP8.68
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.68
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 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877868) is 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(CC(C)C)cc3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The InChIKey is QJYYGXCFNQYYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-5-36(6-2,35(39)40)22-23-37-33-14-9-12-30(26-33)20-21-32-13-10-15-34(38-32)27-41-24-8-7-11-29-16-18-31(19-17-29)25-28(3)4/h9-10,12-21,26,28,37H,5-8,11,22-25,27H2,1-4H3,(H,39,40).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 556.79 g/mol, XLogP of 8.68, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).