4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one

C25H29ClN2O — CID 22899900

IUPAC4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=C/N=N/c2ccc(Cl)cc2)C=C1C1CCCCC1
InChIInChI=1S/C25H29ClN2O/c26-21-11-13-22(14-12-21)28-27-17-18-15-23(19-7-3-1-4-8-19)25(29)24(16-18)20-9-5-2-6-10-20/h11-17,19-20H,1-10H2/b28-27+
InChIKeyLBHOZQRAWJCDNG-BYYHNAKLSA-N
MW408.97 g/mol
LogP7.90
Rot. Bonds4

About 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one

4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one (PubChem CID 22899900) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one
PubChem CID22899900
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC Name4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=C/N=N/c2ccc(Cl)cc2)C=C1C1CCCCC1
InChIInChI=1S/C25H29ClN2O/c26-21-11-13-22(14-12-21)28-27-17-18-15-23(19-7-3-1-4-8-19)25(29)24(16-18)20-9-5-2-6-10-20/h11-17,19-20H,1-10H2/b28-27+
InChIKeyLBHOZQRAWJCDNG-BYYHNAKLSA-N
XLogP7.90
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one (CID 22899900) is 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one is O=C1C(C2CCCCC2)=CC(=C/N=N/c2ccc(Cl)cc2)C=C1C1CCCCC1.
What is the InChIKey of 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one?
The InChIKey is LBHOZQRAWJCDNG-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H29ClN2O/c26-21-11-13-22(14-12-21)28-27-17-18-15-23(19-7-3-1-4-8-19)25(29)24(16-18)20-9-5-2-6-10-20/h11-17,19-20H,1-10H2/b28-27+.
What are the key properties of 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one?
4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one has a molecular weight of 408.97 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).