2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione

C21H21NO2 — CID 7365950

IUPAC2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2CC(=O)C(/C=N/Cc3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C21H21NO2/c1-15-7-9-17(10-8-15)18-11-20(23)19(21(24)12-18)14-22-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/b22-14+
InChIKeyVGBWTZKNTCVQQF-HYARGMPZSA-N
MW319.40 g/mol
LogP3.90
Rot. Bonds4

About 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione

2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione (PubChem CID 7365950) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione
PubChem CID7365950
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione
SMILESCc1ccc(C2CC(=O)C(/C=N/Cc3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C21H21NO2/c1-15-7-9-17(10-8-15)18-11-20(23)19(21(24)12-18)14-22-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/b22-14+
InChIKeyVGBWTZKNTCVQQF-HYARGMPZSA-N
XLogP3.90
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione (CID 7365950) is 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione is Cc1ccc(C2CC(=O)C(/C=N/Cc3ccccc3)C(=O)C2)cc1.
What is the InChIKey of 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is VGBWTZKNTCVQQF-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15-7-9-17(10-8-15)18-11-20(23)19(21(24)12-18)14-22-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/b22-14+.
What are the key properties of 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione?
2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 319.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7365950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).