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

C38H46N2O5S — CID 158231222

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158231222) has the molecular formula C38H46N2O5S and a molecular weight of 642.86 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158231222
• Molecular Formula: C38H46N2O5S
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.31
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C38H46N2O5S/c1-5-7-21-43-22-23-44-36-15-11-31(12-16-36)32-13-19-38(45-29(3)4)33(25-32)10-14-35(41)24-30-8-17-37(18-9-30)46(42)27-34-26-39-28-40(34)20-6-2/h8-19,25-26,28-29H,5-7,20-24,27H2,1-4H3/b14-10+
• InChIKey: UJMHAJCCGNENRC-GXDHUFHOSA-N
• XLogP: 8.08
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	8.08
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-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158231222) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(OC(C)C)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-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is UJMHAJCCGNENRC-GXDHUFHOSA-N. The full InChI is InChI=1S/C38H46N2O5S/c1-5-7-21-43-22-23-44-36-15-11-31(12-16-36)32-13-19-38(45-29(3)4)33(25-32)10-14-35(41)24-30-8-17-37(18-9-30)46(42)27-34-26-39-28-40(34)20-6-2/h8-19,25-26,28-29H,5-7,20-24,27H2,1-4H3/b14-10+.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 642.86 g/mol, XLogP of 8.08, 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-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).