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

C21H25ClN2O — CID 71051838

IUPAC2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCC1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(CCCC)C1=O
InChIInChI=1S/C21H25ClN2O/c1-3-5-7-17-13-16(14-18(21(17)25)8-6-4-2)15-23-24-20-11-9-19(22)10-12-20/h9-15H,3-8H2,1-2H3/b24-23+
InChIKeyPAAPBUYDVDICDR-WCWDXBQESA-N
MW356.90 g/mol
LogP7.12
Rot. Bonds8

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

2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 71051838) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID71051838
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCC1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(CCCC)C1=O
InChIInChI=1S/C21H25ClN2O/c1-3-5-7-17-13-16(14-18(21(17)25)8-6-4-2)15-23-24-20-11-9-19(22)10-12-20/h9-15H,3-8H2,1-2H3/b24-23+
InChIKeyPAAPBUYDVDICDR-WCWDXBQESA-N
XLogP7.12
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 57.12
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'}

Analyze 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 71051838) is 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CCCCC1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(CCCC)C1=O.
What is the InChIKey of 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PAAPBUYDVDICDR-WCWDXBQESA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-3-5-7-17-13-16(14-18(21(17)25)8-6-4-2)15-23-24-20-11-9-19(22)10-12-20/h9-15H,3-8H2,1-2H3/b24-23+.
What are the key properties of 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 356.90 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71051838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).