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

C35H39FN2O4S — CID 157092106

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157092106) has the molecular formula C35H39FN2O4S and a molecular weight of 602.77 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 157092106
• Molecular Formula: C35H39FN2O4S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.26
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C35H39FN2O4S/c1-4-6-19-41-20-21-42-32-14-10-28(11-15-32)29-12-18-34(36)30(23-29)9-13-31(39)22-27-7-16-33(17-8-27)43(40)24-35-26(3)37-25-38(35)5-2/h7-18,23,25H,4-6,19-22,24H2,1-3H3/b13-9+/t43-/m1/s1
• InChIKey: QKMMMXUYOKMAOD-HHYIXCBZSA-N
• XLogP: 7.35
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157092106) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(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]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(F)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]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is QKMMMXUYOKMAOD-HHYIXCBZSA-N. The full InChI is InChI=1S/C35H39FN2O4S/c1-4-6-19-41-20-21-42-32-14-10-28(11-15-32)29-12-18-34(36)30(23-29)9-13-31(39)22-27-7-16-33(17-8-27)43(40)24-35-26(3)37-25-38(35)5-2/h7-18,23,25H,4-6,19-22,24H2,1-3H3/b13-9+/t43-/m1/s1.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 602.77 g/mol, XLogP of 7.35, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157092106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).