2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid

C36H42N2O3 — CID 67877824

About 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid (PubChem CID 67877824) has the molecular formula C36H42N2O3 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid
• PubChem CID: 67877824
• Molecular Formula: C36H42N2O3
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.32
• IUPAC Name: 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid
• SMILES: CCC(CC)(CCNc1cccc(C=Cc2ccc3ccc(COCCCCc4ccccc4)cc3n2)c1)C(=O)O
• InChI: InChI=1S/C36H42N2O3/c1-3-36(4-2,35(39)40)22-23-37-33-15-10-14-29(25-33)17-20-32-21-19-31-18-16-30(26-34(31)38-32)27-41-24-9-8-13-28-11-6-5-7-12-28/h5-7,10-12,14-21,25-26,37H,3-4,8-9,13,22-24,27H2,1-2H3,(H,39,40)
• InChIKey: GRFWQIPGZGVBNP-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid?

The IUPAC name of 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid (CID 67877824) is 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid.

What is the SMILES notation for 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid?

The canonical SMILES for 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2ccc3ccc(COCCCCc4ccccc4)cc3n2)c1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid?

The InChIKey is GRFWQIPGZGVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3/c1-3-36(4-2,35(39)40)22-23-37-33-15-10-14-29(25-33)17-20-32-21-19-31-18-16-30(26-34(31)38-32)27-41-24-9-8-13-28-11-6-5-7-12-28/h5-7,10-12,14-21,25-26,37H,3-4,8-9,13,22-24,27H2,1-2H3,(H,39,40).

What are the key properties of 2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid?

2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid has a molecular weight of 550.74 g/mol, XLogP of 8.64, 16 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-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).