(E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C35H38F2N2O4S — CID 157244366

About (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157244366) has the molecular formula C35H38F2N2O4S and a molecular weight of 620.76 g/mol. Its IUPAC name is (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 157244366
• Molecular Formula: C35H38F2N2O4S
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.25
• IUPAC Name: (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOc1ccc(-c2ccc(OCC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C35H38F2N2O4S/c1-3-5-19-42-32-13-9-27(10-14-32)28-11-17-34(43-23-35(36)37)29(21-28)8-12-31(40)20-26-6-15-33(16-7-26)44(41)24-30-22-38-25-39(30)18-4-2/h6-17,21-22,25,35H,3-5,18-20,23-24H2,1-2H3/b12-8+/t44-/m0/s1
• InChIKey: OPKNFGMYTROTHL-RGOWIYTISA-N
• XLogP: 7.92
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	7.92
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-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157244366) is (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

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

The canonical SMILES for (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOc1ccc(-c2ccc(OCC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.

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

The InChIKey is OPKNFGMYTROTHL-RGOWIYTISA-N. The full InChI is InChI=1S/C35H38F2N2O4S/c1-3-5-19-42-32-13-9-27(10-14-32)28-11-17-34(43-23-35(36)37)29(21-28)8-12-31(40)20-26-6-15-33(16-7-26)44(41)24-30-22-38-25-39(30)18-4-2/h6-17,21-22,25,35H,3-5,18-20,23-24H2,1-2H3/b12-8+/t44-/m0/s1.

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

(E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 620.76 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157244366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).