2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid

C35H42N2O6 — CID 139601353

About 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 139601353) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
• PubChem CID: 139601353
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
• SMILES: CCC(=O)Oc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC(CC)(CC)C(=O)O)c3)n2)cc1
• InChI: InChI=1S/C35H42N2O6/c1-4-33(39)43-31-20-17-26(18-21-31)11-7-8-22-42-25-30-15-10-13-28(36-30)19-16-27-12-9-14-29(23-27)37-32(38)24-35(5-2,6-3)34(40)41/h9-10,12-21,23H,4-8,11,22,24-25H2,1-3H3,(H,37,38)(H,40,41)/b19-16+
• InChIKey: NFTZSHVZSFWNJX-KNTRCKAVSA-N
• XLogP: 7.33
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

The IUPAC name of 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 139601353) is 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

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

The canonical SMILES for 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(=O)Oc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC(CC)(CC)C(=O)O)c3)n2)cc1.

What is the InChIKey of 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?

The InChIKey is NFTZSHVZSFWNJX-KNTRCKAVSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-4-33(39)43-31-20-17-26(18-21-31)11-7-8-22-42-25-30-15-10-13-28(36-30)19-16-27-12-9-14-29(23-27)37-32(38)24-35(5-2,6-3)34(40)41/h9-10,12-21,23H,4-8,11,22,24-25H2,1-3H3,(H,37,38)(H,40,41)/b19-16+.

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

2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 586.73 g/mol, XLogP of 7.33, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 139601353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).