cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate

C17H23ClN2O2 — CID 172973333

IUPACcyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate
SMILESCN/N=C(\CCC(=O)OC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-19-20-16(13-7-9-14(18)10-8-13)11-12-17(21)22-15-5-3-2-4-6-15/h7-10,15,19H,2-6,11-12H2,1H3/b20-16+
InChIKeyFJJOKDWZWNABIV-CAPFRKAQSA-N
MW322.84 g/mol
LogP3.92
Rot. Bonds6

About cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate

cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate (PubChem CID 172973333) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate.

Molecular Properties

Compound Namecyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate
PubChem CID172973333
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Namecyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate
SMILESCN/N=C(\CCC(=O)OC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-19-20-16(13-7-9-14(18)10-8-13)11-12-17(21)22-15-5-3-2-4-6-15/h7-10,15,19H,2-6,11-12H2,1H3/b20-16+
InChIKeyFJJOKDWZWNABIV-CAPFRKAQSA-N
XLogP3.92
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate?
The IUPAC name of cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate (CID 172973333) is cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate.
What is the SMILES notation for cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate?
The canonical SMILES for cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate is CN/N=C(\CCC(=O)OC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate?
The InChIKey is FJJOKDWZWNABIV-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-19-20-16(13-7-9-14(18)10-8-13)11-12-17(21)22-15-5-3-2-4-6-15/h7-10,15,19H,2-6,11-12H2,1H3/b20-16+.
What are the key properties of cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate?
cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate has a molecular weight of 322.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4E)-4-(4-chlorophenyl)-4-(methylhydrazinylidene)butanoate is sourced from PubChem (CID 172973333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).