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

C40H48N2O4S — CID 158435582

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158435582) has the molecular formula C40H48N2O4S and a molecular weight of 652.90 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-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-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158435582
• Molecular Formula: C40H48N2O4S
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.33
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C40H48N2O4S/c1-4-6-23-45-24-25-46-37-18-14-32(15-19-37)34-16-22-39(33-9-7-8-10-33)35(27-34)13-17-36(43)26-31-11-20-38(21-12-31)47(44)28-40-30(3)41-29-42(40)5-2/h11-22,27,29,33H,4-10,23-26,28H2,1-3H3/b17-13+/t47-/m1/s1
• InChIKey: RFRHQWOHDARYRE-RVJLOLDSSA-N
• XLogP: 8.86
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.90
LogP ≤ 5	8.86
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-cyclopentylphenyl]-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-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158435582) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-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-cyclopentylphenyl]-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-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(C3CCCC3)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-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is RFRHQWOHDARYRE-RVJLOLDSSA-N. The full InChI is InChI=1S/C40H48N2O4S/c1-4-6-23-45-24-25-46-37-18-14-32(15-19-37)34-16-22-39(33-9-7-8-10-33)35(27-34)13-17-36(43)26-31-11-20-38(21-12-31)47(44)28-40-30(3)41-29-42(40)5-2/h11-22,27,29,33H,4-10,23-26,28H2,1-3H3/b17-13+/t47-/m1/s1.

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

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 652.90 g/mol, XLogP of 8.86, 17 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-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158435582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).