trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate

C24H28N4O4 — CID 26475706

IUPACtrans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C(=N\Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N/Nc1ccccc1
InChIInChI=1S/C24H28N4O4/c1-3-31-23(29)19-15-22(28-26-18-13-9-6-10-14-18)20(24(30)32-4-2)16-21(19)27-25-17-11-7-5-8-12-17/h5-14,19-20,25-26H,3-4,15-16H2,1-2H3/b27-21-,28-22+/t19-,20-/m1/s1
InChIKeyLUZLKCUFEJJPFR-LPCYTTHXSA-N
MW436.51 g/mol
LogP4.07
Rot. Bonds8

About trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate

trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate (PubChem CID 26475706) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
PubChem CID26475706
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametrans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C(=N\Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N/Nc1ccccc1
InChIInChI=1S/C24H28N4O4/c1-3-31-23(29)19-15-22(28-26-18-13-9-6-10-14-18)20(24(30)32-4-2)16-21(19)27-25-17-11-7-5-8-12-17/h5-14,19-20,25-26H,3-4,15-16H2,1-2H3/b27-21-,28-22+/t19-,20-/m1/s1
InChIKeyLUZLKCUFEJJPFR-LPCYTTHXSA-N
XLogP4.07
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate (CID 26475706) is trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate is CCOC(=O)[C@@H]1C/C(=N\Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N/Nc1ccccc1.
What is the InChIKey of trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate?
The InChIKey is LUZLKCUFEJJPFR-LPCYTTHXSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-31-23(29)19-15-22(28-26-18-13-9-6-10-14-18)20(24(30)32-4-2)16-21(19)27-25-17-11-7-5-8-12-17/h5-14,19-20,25-26H,3-4,15-16H2,1-2H3/b27-21-,28-22+/t19-,20-/m1/s1.
What are the key properties of trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate?
trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 26475706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).