3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

C22H19N3O3 — CID 59941762

IUPAC3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc(C=C2CC(C(=O)O)CC(=Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C22H19N3O3/c1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h2-11,19H,12-13H2,1H3,(H,27,28)
InChIKeyGRSWEHFHMIXYGB-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.47
Rot. Bonds4

About 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 59941762) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
PubChem CID59941762
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc(C=C2CC(C(=O)O)CC(=Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C22H19N3O3/c1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h2-11,19H,12-13H2,1H3,(H,27,28)
InChIKeyGRSWEHFHMIXYGB-UHFFFAOYSA-N
XLogP5.47
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
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 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (CID 59941762) is 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is Cc1ccc(C=C2CC(C(=O)O)CC(=Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1.
What is the InChIKey of 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is GRSWEHFHMIXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h2-11,19H,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 59941762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).