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

C36H42N2O4S — CID 157249117

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

(E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157249117) has the molecular formula C36H42N2O4S and a molecular weight of 598.81 g/mol. Its IUPAC name is (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 157249117
• Molecular Formula: C36H42N2O4S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.29
• IUPAC Name: (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2cc(C)cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C36H42N2O4S/c1-5-7-18-41-19-20-42-34-14-11-31(12-15-34)32-22-27(3)21-30(23-32)8-13-33(39)24-29-9-16-35(17-10-29)43(40)25-36-28(4)37-26-38(36)6-2/h8-17,21-23,26H,5-7,18-20,24-25H2,1-4H3/b13-8+
• InChIKey: KDWPTKDSHXRLAM-MDWZMJQESA-N
• XLogP: 7.52
• 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	598.81
LogP ≤ 5	7.52
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-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157249117) is (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(C)cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1.

What is the InChIKey of (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is KDWPTKDSHXRLAM-MDWZMJQESA-N. The full InChI is InChI=1S/C36H42N2O4S/c1-5-7-18-41-19-20-42-34-14-11-31(12-15-34)32-22-27(3)21-30(23-32)8-13-33(39)24-29-9-16-35(17-10-29)43(40)25-36-28(4)37-26-38(36)6-2/h8-17,21-23,26H,5-7,18-20,24-25H2,1-4H3/b13-8+.

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

(E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 598.81 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).