(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

C29H30Cl3N3O2 — CID 91551511

About (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 91551511) has the molecular formula C29H30Cl3N3O2 and a molecular weight of 558.94 g/mol. Its IUPAC name is (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• PubChem CID: 91551511
• Molecular Formula: C29H30Cl3N3O2
• Molecular Weight: 558.94 g/mol
• Exact Mass: 557.14
• IUPAC Name: (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C29H30Cl3N3O2/c1-7-37-23-16-24(27(2,3)4)33-17-22(23)25-34-28(5,18-8-12-20(30)13-9-18)29(6,35(25)26(32)36)19-10-14-21(31)15-11-19/h8-17H,7H2,1-6H3/t28-,29-/m0/s1
• InChIKey: LNBOYHPEUONXQA-VMPREFPWSA-N
• XLogP: 8.34
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.94
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The IUPAC name of (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 91551511) is (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

What is the SMILES notation for (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The canonical SMILES for (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)Cl.

What is the InChIKey of (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The InChIKey is LNBOYHPEUONXQA-VMPREFPWSA-N. The full InChI is InChI=1S/C29H30Cl3N3O2/c1-7-37-23-16-24(27(2,3)4)33-17-22(23)25-34-28(5,18-8-12-20(30)13-9-18)29(6,35(25)26(32)36)19-10-14-21(31)15-11-19/h8-17H,7H2,1-6H3/t28-,29-/m0/s1.

What are the key properties of (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 558.94 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 91551511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).