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

C36H41ClN2O5S — CID 158512755

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158512755) has the molecular formula C36H41ClN2O5S and a molecular weight of 649.25 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158512755
• Molecular Formula: C36H41ClN2O5S
• Molecular Weight: 649.25 g/mol
• Exact Mass: 648.24
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2cc(Cl)c(OC)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C36H41ClN2O5S/c1-4-6-18-43-19-20-44-33-13-10-28(11-14-33)30-22-29(36(42-3)35(37)23-30)9-12-32(40)21-27-7-15-34(16-8-27)45(41)25-31-24-38-26-39(31)17-5-2/h7-16,22-24,26H,4-6,17-21,25H2,1-3H3/b12-9+/t45-/m1/s1
• InChIKey: VBINFCGKMAXZFI-GHUYEULASA-N
• XLogP: 7.95
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.25
LogP ≤ 5	7.95
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]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158512755) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

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

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

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

The InChIKey is VBINFCGKMAXZFI-GHUYEULASA-N. The full InChI is InChI=1S/C36H41ClN2O5S/c1-4-6-18-43-19-20-44-33-13-10-28(11-14-33)30-22-29(36(42-3)35(37)23-30)9-12-32(40)21-27-7-15-34(16-8-27)45(41)25-31-24-38-26-39(31)17-5-2/h7-16,22-24,26H,4-6,17-21,25H2,1-3H3/b12-9+/t45-/m1/s1.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 649.25 g/mol, XLogP of 7.95, 18 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]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158512755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).