(E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C33H35ClN2O3S — CID 157244365

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

(E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157244365) has the molecular formula C33H35ClN2O3S and a molecular weight of 575.17 g/mol. Its IUPAC name is (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 157244365
• Molecular Formula: C33H35ClN2O3S
• Molecular Weight: 575.17 g/mol
• Exact Mass: 574.21
• IUPAC Name: (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C33H35ClN2O3S/c1-3-5-19-39-31-13-9-26(10-14-31)27-11-17-33(34)28(21-27)8-12-30(37)20-25-6-15-32(16-7-25)40(38)23-29-22-35-24-36(29)18-4-2/h6-17,21-22,24H,3-5,18-20,23H2,1-2H3/b12-8+/t40-/m1/s1
• InChIKey: FUCWWTJDHQRXFE-BWVQTOBSSA-N
• XLogP: 7.93
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.17
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157244365) is (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

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

The canonical SMILES for (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.

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

The InChIKey is FUCWWTJDHQRXFE-BWVQTOBSSA-N. The full InChI is InChI=1S/C33H35ClN2O3S/c1-3-5-19-39-31-13-9-26(10-14-31)27-11-17-33(34)28(21-27)8-12-30(37)20-25-6-15-32(16-7-25)40(38)23-29-22-35-24-36(29)18-4-2/h6-17,21-22,24H,3-5,18-20,23H2,1-2H3/b12-8+/t40-/m1/s1.

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

(E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 575.17 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157244365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).