(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one

C26H28FN5O3 — CID 135869393

About (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one

(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135869393) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
• PubChem CID: 135869393
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
• SMILES: COCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1C(C)c1ccc(F)cc1
• InChI: InChI=1S/C26H28FN5O3/c1-17-15-31(16-29-17)23-10-5-19(14-24(23)35-4)13-22-25(33)32(26(30-22)28-11-12-34-3)18(2)20-6-8-21(27)9-7-20/h5-10,13-16,18H,11-12H2,1-4H3,(H,28,30)/b22-13-
• InChIKey: GPILJWGVEGGWAL-XKZIYDEJSA-N
• XLogP: 3.86
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The IUPAC name of (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135869393) is (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.

What is the SMILES notation for (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The canonical SMILES for (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is COCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1C(C)c1ccc(F)cc1.

What is the InChIKey of (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

The InChIKey is GPILJWGVEGGWAL-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-17-15-31(16-29-17)23-10-5-19(14-24(23)35-4)13-22-25(33)32(26(30-22)28-11-12-34-3)18(2)20-6-8-21(27)9-7-20/h5-10,13-16,18H,11-12H2,1-4H3,(H,28,30)/b22-13-.

What are the key properties of (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?

(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 477.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135869393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).