1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate

C27H28ClN3O3 — CID 155243445

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate (PubChem CID 155243445) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
• PubChem CID: 155243445
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
• SMILES: Cc1nn(C)c(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl
• InChI: InChI=1S/C27H28ClN3O3/c1-17-23(28)24(31(6)30-17)25(33-18(2)34-26(32)20-10-8-7-9-11-20)22(16-29)19-12-14-21(15-13-19)27(3,4)5/h7-15,18H,1-6H3/b25-22-
• InChIKey: RLMNEBKLZHSBJD-LVWGJNHUSA-N
• XLogP: 6.29
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	6.29
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate (CID 155243445) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate.

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

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate is Cc1nn(C)c(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.

What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate?

The InChIKey is RLMNEBKLZHSBJD-LVWGJNHUSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-17-23(28)24(31(6)30-17)25(33-18(2)34-26(32)20-10-8-7-9-11-20)22(16-29)19-12-14-21(15-13-19)27(3,4)5/h7-15,18H,1-6H3/b25-22-.

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

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate has a molecular weight of 477.99 g/mol, XLogP of 6.29, 6 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-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate is sourced from PubChem (CID 155243445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).