2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

C36H46N2O5 — CID 54486971

About 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 54486971) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• PubChem CID: 54486971
• Molecular Formula: C36H46N2O5
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.34
• IUPAC Name: 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(OCCCCc3ccc(OCCC(C)C)cc3)n2)c1)C(=O)O
• InChI: InChI=1S/C36H46N2O5/c1-5-36(6-2,35(40)41)26-33(39)37-31-14-9-12-29(25-31)16-19-30-13-10-15-34(38-30)43-23-8-7-11-28-17-20-32(21-18-28)42-24-22-27(3)4/h9-10,12-21,25,27H,5-8,11,22-24,26H2,1-4H3,(H,37,39)(H,40,41)
• InChIKey: XSZPCHWUBMTKBU-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 54486971) is 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(OCCCCc3ccc(OCCC(C)C)cc3)n2)c1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The InChIKey is XSZPCHWUBMTKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-5-36(6-2,35(40)41)26-33(39)37-31-14-9-12-29(25-31)16-19-30-13-10-15-34(38-30)43-23-8-7-11-28-17-20-32(21-18-28)42-24-22-27(3)4/h9-10,12-21,25,27H,5-8,11,22-24,26H2,1-4H3,(H,37,39)(H,40,41).

What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 586.77 g/mol, XLogP of 8.30, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54486971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).