5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione

C21H20ClNO2 — CID 7030767

IUPAC5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/CCc1ccccc1
InChIInChI=1S/C21H20ClNO2/c22-18-8-6-16(7-9-18)17-12-20(24)19(21(25)13-17)14-23-11-10-15-4-2-1-3-5-15/h1-9,14,17,19H,10-13H2/b23-14+
InChIKeyIYNAHNQLZWKSMK-OEAKJJBVSA-N
MW353.85 g/mol
LogP4.29
Rot. Bonds5

About 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione

5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione (PubChem CID 7030767) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione
PubChem CID7030767
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/CCc1ccccc1
InChIInChI=1S/C21H20ClNO2/c22-18-8-6-16(7-9-18)17-12-20(24)19(21(25)13-17)14-23-11-10-15-4-2-1-3-5-15/h1-9,14,17,19H,10-13H2/b23-14+
InChIKeyIYNAHNQLZWKSMK-OEAKJJBVSA-N
XLogP4.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.29
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 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione (CID 7030767) is 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione is O=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/CCc1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione?
The InChIKey is IYNAHNQLZWKSMK-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-18-8-6-16(7-9-18)17-12-20(24)19(21(25)13-17)14-23-11-10-15-4-2-1-3-5-15/h1-9,14,17,19H,10-13H2/b23-14+.
What are the key properties of 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione?
5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione has a molecular weight of 353.85 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2-phenylethyliminomethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).