ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate

C23H26N2O2 — CID 7591322

IUPACethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C/C(=N/N(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H26N2O2/c1-3-27-23(26)22-15-14-20(16-18(22)2)24-25(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3/b24-20+
InChIKeyAULTYLGBLWJPHM-HIXSDJFHSA-N
MW362.47 g/mol
LogP5.11
Rot. Bonds6

About ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate

ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate (PubChem CID 7591322) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate
PubChem CID7591322
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C/C(=N/N(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H26N2O2/c1-3-27-23(26)22-15-14-20(16-18(22)2)24-25(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3/b24-20+
InChIKeyAULTYLGBLWJPHM-HIXSDJFHSA-N
XLogP5.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
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 ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate (CID 7591322) is ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C)C/C(=N/N(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate?
The InChIKey is AULTYLGBLWJPHM-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-27-23(26)22-15-14-20(16-18(22)2)24-25(21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3/b24-20+.
What are the key properties of ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate?
ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[benzyl(phenyl)hydrazinylidene]-2-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 7591322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).