(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C38H46N2O4S — CID 159463260

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 159463260) has the molecular formula C38H46N2O4S and a molecular weight of 626.86 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 159463260
• Molecular Formula: C38H46N2O4S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.32
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(C(C)C)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C38H46N2O4S/c1-5-7-21-43-22-23-44-36-15-11-31(12-16-36)32-13-19-38(29(3)4)33(25-32)10-14-35(41)24-30-8-17-37(18-9-30)45(42)27-34-26-39-28-40(34)20-6-2/h8-19,25-26,28-29H,5-7,20-24,27H2,1-4H3/b14-10+/t45-/m0/s1
• InChIKey: UTGGAVYKCXHWGM-GYLIAKLUSA-N
• XLogP: 8.41
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 159463260) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(C(C)C)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is UTGGAVYKCXHWGM-GYLIAKLUSA-N. The full InChI is InChI=1S/C38H46N2O4S/c1-5-7-21-43-22-23-44-36-15-11-31(12-16-36)32-13-19-38(29(3)4)33(25-32)10-14-35(41)24-30-8-17-37(18-9-30)45(42)27-34-26-39-28-40(34)20-6-2/h8-19,25-26,28-29H,5-7,20-24,27H2,1-4H3/b14-10+/t45-/m0/s1.

What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 626.86 g/mol, XLogP of 8.41, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159463260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).