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

C27H28ClN3O3 — CID 155243445

IUPAC1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
SMILESCc1nn(C)c(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=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-
InChIKeyRLMNEBKLZHSBJD-LVWGJNHUSA-N
MW477.99 g/mol
LogP6.29
Rot. Bonds6

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 Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
PubChem CID155243445
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
SMILESCc1nn(C)c(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=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-
InChIKeyRLMNEBKLZHSBJD-LVWGJNHUSA-N
XLogP6.29
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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).