2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

C38H46N4O5 — CID 19772238

About 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 19772238) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• PubChem CID: 19772238
• Molecular Formula: C38H46N4O5
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.35
• IUPAC Name: 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(OCCCn4ccnc4)cc3)n2)c1)C(=O)O
• InChI: InChI=1S/C38H46N4O5/c1-3-38(4-2,37(44)45)27-36(43)41-33-13-7-11-31(26-33)15-18-32-12-8-14-34(40-32)28-46-24-6-5-10-30-16-19-35(20-17-30)47-25-9-22-42-23-21-39-29-42/h7-8,11-21,23,26,29H,3-6,9-10,22,24-25,27-28H2,1-2H3,(H,41,43)(H,44,45)/b18-15+
• InChIKey: KNOQRRMEEPHEEJ-OBGWFSINSA-N
• XLogP: 7.68
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The IUPAC name of 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 19772238) is 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(OCCCn4ccnc4)cc3)n2)c1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The InChIKey is KNOQRRMEEPHEEJ-OBGWFSINSA-N. The full InChI is InChI=1S/C38H46N4O5/c1-3-38(4-2,37(44)45)27-36(43)41-33-13-7-11-31(26-33)15-18-32-12-8-14-34(40-32)28-46-24-6-5-10-30-16-19-35(20-17-30)47-25-9-22-42-23-21-39-29-42/h7-8,11-21,23,26,29H,3-6,9-10,22,24-25,27-28H2,1-2H3,(H,41,43)(H,44,45)/b18-15+.

What are the key properties of 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 638.81 g/mol, XLogP of 7.68, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).