1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate

C29H34ClN3O3 — CID 155243512

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate (PubChem CID 155243512) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
• PubChem CID: 155243512
• Molecular Formula: C29H34ClN3O3
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
• SMILES: CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H34ClN3O3/c1-8-33-26(25(30)19(2)32-33)27(35-20(3)36-28(34)22-12-10-9-11-13-22)24(18-31-7)21-14-16-23(17-15-21)29(4,5)6/h9-18,20H,8H2,1-7H3/b27-24-,31-18+
• InChIKey: HESWBQXIDCINLD-GYKKLVGRSA-N
• XLogP: 6.95
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate (CID 155243512) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate.

What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate is CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C=N\C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?

The InChIKey is HESWBQXIDCINLD-GYKKLVGRSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-8-33-26(25(30)19(2)32-33)27(35-20(3)36-28(34)22-12-10-9-11-13-22)24(18-31-7)21-14-16-23(17-15-21)29(4,5)6/h9-18,20H,8H2,1-7H3/b27-24-,31-18+.

What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate has a molecular weight of 508.06 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate is sourced from PubChem (CID 155243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).