(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C37H44N2O5S — CID 157211012

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157211012) has the molecular formula C37H44N2O5S and a molecular weight of 628.84 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 157211012
• Molecular Formula: C37H44N2O5S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.30
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2cc(C)c(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C37H44N2O5S/c1-5-7-19-43-20-21-44-35-14-11-30(12-15-35)32-22-28(3)37(42-4)31(24-32)10-13-34(40)23-29-8-16-36(17-9-29)45(41)26-33-25-38-27-39(33)18-6-2/h8-17,22,24-25,27H,5-7,18-21,23,26H2,1-4H3/b13-10+
• InChIKey: DWWNAOKSCUHHSI-JLHYYAGUSA-N
• XLogP: 7.61
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157211012) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(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-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(C)c(OC)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-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is DWWNAOKSCUHHSI-JLHYYAGUSA-N. The full InChI is InChI=1S/C37H44N2O5S/c1-5-7-19-43-20-21-44-35-14-11-30(12-15-35)32-22-28(3)37(42-4)31(24-32)10-13-34(40)23-29-8-16-36(17-9-29)45(41)26-33-25-38-27-39(33)18-6-2/h8-17,22,24-25,27H,5-7,18-21,23,26H2,1-4H3/b13-10+.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 628.84 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157211012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).