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

C37H44N2O6S — CID 158231221

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158231221) has the molecular formula C37H44N2O6S and a molecular weight of 644.83 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158231221
• Molecular Formula: C37H44N2O6S
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.29
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C37H44N2O6S/c1-5-7-19-44-20-21-45-34-14-11-29(12-15-34)31-23-30(37(43-4)36(24-31)42-3)10-13-33(40)22-28-8-16-35(17-9-28)46(41)26-32-25-38-27-39(32)18-6-2/h8-17,23-25,27H,5-7,18-22,26H2,1-4H3/b13-10+
• InChIKey: RMGJGJARWCJXLP-JLHYYAGUSA-N
• XLogP: 7.31
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158231221) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-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]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c(OC)c(OC)c2)cc1.

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

The InChIKey is RMGJGJARWCJXLP-JLHYYAGUSA-N. The full InChI is InChI=1S/C37H44N2O6S/c1-5-7-19-44-20-21-45-34-14-11-29(12-15-34)31-23-30(37(43-4)36(24-31)42-3)10-13-33(40)22-28-8-16-35(17-9-28)46(41)26-32-25-38-27-39(32)18-6-2/h8-17,23-25,27H,5-7,18-22,26H2,1-4H3/b13-10+.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 644.83 g/mol, XLogP of 7.31, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158231221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).