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

C37H44N2O5S — CID 158231220

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158231220) 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-ethoxyphenyl]-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-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158231220
• Molecular Formula: C37H44N2O5S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.30
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(OCC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C37H44N2O5S/c1-4-7-21-42-22-23-44-35-15-11-30(12-16-35)31-13-19-37(43-6-3)32(25-31)10-14-34(40)24-29-8-17-36(18-9-29)45(41)27-33-26-38-28-39(33)20-5-2/h8-19,25-26,28H,4-7,20-24,27H2,1-3H3/b14-10+
• InChIKey: NZHYSGACLYCBMF-GXDHUFHOSA-N
• XLogP: 7.69
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	7.69
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-ethoxyphenyl]-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-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158231220) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-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-ethoxyphenyl]-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-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(OCC)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-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is NZHYSGACLYCBMF-GXDHUFHOSA-N. The full InChI is InChI=1S/C37H44N2O5S/c1-4-7-21-42-22-23-44-35-15-11-30(12-16-35)31-13-19-37(43-6-3)32(25-31)10-14-34(40)24-29-8-17-36(18-9-29)45(41)27-33-26-38-28-39(33)20-5-2/h8-19,25-26,28H,4-7,20-24,27H2,1-3H3/b14-10+.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 628.84 g/mol, XLogP of 7.69, 19 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-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158231220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).