4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

C36H46N2O4 — CID 19772300

About 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 19772300) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• PubChem CID: 19772300
• Molecular Formula: C36H46N2O4
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.35
• IUPAC Name: 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(C(C)(C)C)cc3)n2)c1)C(=O)O
• InChI: InChI=1S/C36H46N2O4/c1-6-36(7-2,34(40)41)25-33(39)38-31-15-10-13-28(24-31)19-22-30-14-11-16-32(37-30)26-42-23-9-8-12-27-17-20-29(21-18-27)35(3,4)5/h10-11,13-22,24H,6-9,12,23,25-26H2,1-5H3,(H,38,39)(H,40,41)/b22-19+
• InChIKey: TZGWNTSZUUBALG-ZBJSNUHESA-N
• XLogP: 8.31
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	8.31
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 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 19772300) is 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(C(C)(C)C)cc3)n2)c1)C(=O)O.

What is the InChIKey of 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

The InChIKey is TZGWNTSZUUBALG-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H46N2O4/c1-6-36(7-2,34(40)41)25-33(39)38-31-15-10-13-28(24-31)19-22-30-14-11-16-32(37-30)26-42-23-9-8-12-27-17-20-29(21-18-27)35(3,4)5/h10-11,13-22,24H,6-9,12,23,25-26H2,1-5H3,(H,38,39)(H,40,41)/b22-19+.

What are the key properties of 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 570.77 g/mol, XLogP of 8.31, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 19772300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).