(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C36H41FN2O5S — CID 158178844

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158178844) has the molecular formula C36H41FN2O5S and a molecular weight of 632.80 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158178844
• Molecular Formula: C36H41FN2O5S
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.27
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2cc(F)c(OC)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C36H41FN2O5S/c1-5-7-18-43-19-20-44-32-14-11-28(12-15-32)30-22-29(36(42-4)34(37)23-30)10-13-31(40)21-27-8-16-33(17-9-27)45(41)24-35-26(3)38-25-39(35)6-2/h8-17,22-23,25H,5-7,18-21,24H2,1-4H3/b13-10+/t45-/m0/s1
• InChIKey: YSZAGGUBCUVXFX-QLELCVEJSA-N
• XLogP: 7.35
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	7.35
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-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158178844) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(F)c(OC)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.

What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is YSZAGGUBCUVXFX-QLELCVEJSA-N. The full InChI is InChI=1S/C36H41FN2O5S/c1-5-7-18-43-19-20-44-32-14-11-28(12-15-32)30-22-29(36(42-4)34(37)23-30)10-13-31(40)21-27-8-16-33(17-9-27)45(41)24-35-26(3)38-25-39(35)6-2/h8-17,22-23,25H,5-7,18-21,24H2,1-4H3/b13-10+/t45-/m0/s1.

What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 632.80 g/mol, XLogP of 7.35, 17 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-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158178844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).