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

C36H48N2O4 — CID 67877810

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

2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877810) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
• PubChem CID: 67877810
• Molecular Formula: C36H48N2O4
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.36
• IUPAC Name: 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
• SMILES: CCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(OC(C)(C)C)cc3)n2)c1)C(=O)O
• InChI: InChI=1S/C36H48N2O4/c1-6-36(7-2,34(39)40)23-24-37-31-15-10-13-29(26-31)17-20-30-14-11-16-32(38-30)27-41-25-9-8-12-28-18-21-33(22-19-28)42-35(3,4)5/h10-11,13-22,26,37H,6-9,12,23-25,27H2,1-5H3,(H,39,40)
• InChIKey: MSWIWZXQDOKAED-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	8.66
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-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877810) is 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(OC(C)(C)C)cc3)n2)c1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

The InChIKey is MSWIWZXQDOKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-6-36(7-2,34(39)40)23-24-37-31-15-10-13-29(26-31)17-20-30-14-11-16-32(38-30)27-41-25-9-8-12-28-18-21-33(22-19-28)42-35(3,4)5/h10-11,13-22,26,37H,6-9,12,23-25,27H2,1-5H3,(H,39,40).

What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 572.79 g/mol, XLogP of 8.66, 17 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-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).