(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C148H166F10N8O18S4 — CID 162152853

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 162152853) has the molecular formula C148H166F10N8O18S4 and a molecular weight of 2663.24 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 162152853
• Molecular Formula: C148H166F10N8O18S4
• Molecular Weight: 2663.24 g/mol
• Exact Mass: 2661.10
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/2C37H41F3N2O4S.2C37H42F2N2O5S/c2*1-4-6-20-45-21-22-46-33-14-10-29(11-15-33)30-12-18-35(37(38,39)40)31(24-30)9-13-32(43)23-28-7-16-34(17-8-28)47(44)25-36-27(3)41-26-42(36)19-5-2;2*1-4-6-20-44-21-22-45-33-14-10-29(11-15-33)30-12-18-36(46-37(38)39)31(24-30)9-13-32(42)23-28-7-16-34(17-8-28)47(43)25-35-27(3)40-26-41(35)19-5-2/h2*7-18,24,26H,4-6,19-23,25H2,1-3H3;2*7-18,24,26,37H,4-6,19-23,25H2,1-3H3/b4*13-9+/t4*47-/m1010/s1
• InChIKey: ZLLBLBIRHOBUPH-VUJQOGKGSA-N
• XLogP: 33.63
• TPSA: 300.14 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 72
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2663.24
LogP ≤ 5	33.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 162152853) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-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-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is ZLLBLBIRHOBUPH-VUJQOGKGSA-N. The full InChI is InChI=1S/2C37H41F3N2O4S.2C37H42F2N2O5S/c2*1-4-6-20-45-21-22-46-33-14-10-29(11-15-33)30-12-18-35(37(38,39)40)31(24-30)9-13-32(43)23-28-7-16-34(17-8-28)47(44)25-36-27(3)41-26-42(36)19-5-2;2*1-4-6-20-44-21-22-45-33-14-10-29(11-15-33)30-12-18-36(46-37(38)39)31(24-30)9-13-32(42)23-28-7-16-34(17-8-28)47(43)25-35-27(3)40-26-41(35)19-5-2/h2*7-18,24,26H,4-6,19-23,25H2,1-3H3;2*7-18,24,26,37H,4-6,19-23,25H2,1-3H3/b4*13-9+/t4*47-/m1010/s1.

What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 2663.24 g/mol, XLogP of 33.63, 72 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 162152853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).