(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one

C36H39NO5S — CID 158179809

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158179809) has the molecular formula C36H39NO5S and a molecular weight of 597.78 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158179809
• Molecular Formula: C36H39NO5S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.25
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4C)cc3)c2)cc1
• InChI: InChI=1S/C36H39NO5S/c1-4-5-20-41-21-22-42-34-13-9-29(10-14-34)30-11-17-36(40-3)31(24-30)8-12-33(38)23-28-6-15-35(16-7-28)43(39)26-32-25-37-19-18-27(32)2/h6-19,24-25H,4-5,20-23,26H2,1-3H3/b12-8+
• InChIKey: JMQULGNNPYXPHA-XYOKQWHBSA-N
• XLogP: 7.39
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	7.39
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-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158179809) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4C)cc3)c2)cc1.

What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is JMQULGNNPYXPHA-XYOKQWHBSA-N. The full InChI is InChI=1S/C36H39NO5S/c1-4-5-20-41-21-22-42-34-13-9-29(10-14-34)30-11-17-36(40-3)31(24-30)8-12-33(38)23-28-6-15-35(16-7-28)43(39)26-32-25-37-19-18-27(32)2/h6-19,24-25H,4-5,20-23,26H2,1-3H3/b12-8+.

What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 597.78 g/mol, XLogP of 7.39, 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-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158179809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).