4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

C33H40N2O5 — CID 67877778

About 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 67877778) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• PubChem CID: 67877778
• Molecular Formula: C33H40N2O5
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.29
• IUPAC Name: 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(CCCCCCc3ccc(O)c(O)c3)n2)c1)C(=O)O
• InChI: InChI=1S/C33H40N2O5/c1-3-33(4-2,32(39)40)23-31(38)35-28-16-9-12-24(21-28)17-19-27-15-10-14-26(34-27)13-8-6-5-7-11-25-18-20-29(36)30(37)22-25/h9-10,12,14-22,36-37H,3-8,11,13,23H2,1-2H3,(H,35,38)(H,39,40)/b19-17+
• InChIKey: PYRHSNGZDLZAFC-HTXNQAPBSA-N
• XLogP: 7.23
• TPSA: 119.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 67877778) is 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(CCCCCCc3ccc(O)c(O)c3)n2)c1)C(=O)O.

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

The InChIKey is PYRHSNGZDLZAFC-HTXNQAPBSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-3-33(4-2,32(39)40)23-31(38)35-28-16-9-12-24(21-28)17-19-27-15-10-14-26(34-27)13-8-6-5-7-11-25-18-20-29(36)30(37)22-25/h9-10,12,14-22,36-37H,3-8,11,13,23H2,1-2H3,(H,35,38)(H,39,40)/b19-17+.

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

4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 544.69 g/mol, XLogP of 7.23, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 67877778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).