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

C34H36F2N2O4S — CID 158295419

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

(E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158295419) has the molecular formula C34H36F2N2O4S and a molecular weight of 606.74 g/mol. Its IUPAC name is (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158295419
• Molecular Formula: C34H36F2N2O4S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.24
• IUPAC Name: (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C34H36F2N2O4S/c1-3-5-19-41-31-13-9-26(10-14-31)27-11-17-33(42-34(35)36)28(21-27)8-12-30(39)20-25-6-15-32(16-7-25)43(40)23-29-22-37-24-38(29)18-4-2/h6-17,21-22,24,34H,3-5,18-20,23H2,1-2H3/b12-8+
• InChIKey: VPTKAPCSQBOQEJ-XYOKQWHBSA-N
• XLogP: 7.87
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	7.87
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-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158295419) is (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

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

The canonical SMILES for (E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOc1ccc(-c2ccc(OC(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-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is VPTKAPCSQBOQEJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C34H36F2N2O4S/c1-3-5-19-41-31-13-9-26(10-14-31)27-11-17-33(42-34(35)36)28(21-27)8-12-30(39)20-25-6-15-32(16-7-25)43(40)23-29-22-37-24-38(29)18-4-2/h6-17,21-22,24,34H,3-5,18-20,23H2,1-2H3/b12-8+.

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

(E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 606.74 g/mol, XLogP of 7.87, 16 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-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158295419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).