(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one

C22H20N6O — CID 15475954

IUPAC(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C/c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C22H20N6O/c1-2-15-11-18(13-16-3-7-20(8-4-16)25-27-23)22(29)19(12-15)14-17-5-9-21(10-6-17)26-28-24/h3-10,13-15H,2,11-12H2,1H3/b18-13-,19-14+
InChIKeyFGTHNRJXIKCBGC-HJGWPUIUSA-N
MW384.44 g/mol
LogP7.43
Rot. Bonds5

About (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one

(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one (PubChem CID 15475954) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one
PubChem CID15475954
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C/c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C22H20N6O/c1-2-15-11-18(13-16-3-7-20(8-4-16)25-27-23)22(29)19(12-15)14-17-5-9-21(10-6-17)26-28-24/h3-10,13-15H,2,11-12H2,1H3/b18-13-,19-14+
InChIKeyFGTHNRJXIKCBGC-HJGWPUIUSA-N
XLogP7.43
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one (CID 15475954) is (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one is CCC1C/C(=C/c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one?
The InChIKey is FGTHNRJXIKCBGC-HJGWPUIUSA-N. The full InChI is InChI=1S/C22H20N6O/c1-2-15-11-18(13-16-3-7-20(8-4-16)25-27-23)22(29)19(12-15)14-17-5-9-21(10-6-17)26-28-24/h3-10,13-15H,2,11-12H2,1H3/b18-13-,19-14+.
What are the key properties of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one?
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one has a molecular weight of 384.44 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 15475954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).