5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione

C20H16Cl3NO2 — CID 7168333

IUPAC5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl3NO2/c21-15-4-2-13(3-5-15)14-8-19(25)16(20(26)9-14)11-24-10-12-1-6-17(22)18(23)7-12/h1-7,11,14,16H,8-10H2/b24-11+
InChIKeyRCOFYXWBAXWGOV-BHGWPJFGSA-N
MW408.71 g/mol
LogP5.55
Rot. Bonds4

About 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione

5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione (PubChem CID 7168333) has the molecular formula C20H16Cl3NO2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione
PubChem CID7168333
Molecular FormulaC20H16Cl3NO2
Molecular Weight408.71 g/mol
Exact Mass407.02
IUPAC Name5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl3NO2/c21-15-4-2-13(3-5-15)14-8-19(25)16(20(26)9-14)11-24-10-12-1-6-17(22)18(23)7-12/h1-7,11,14,16H,8-10H2/b24-11+
InChIKeyRCOFYXWBAXWGOV-BHGWPJFGSA-N
XLogP5.55
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 55.55
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-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione (CID 7168333) is 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione is O=C1CC(c2ccc(Cl)cc2)CC(=O)C1/C=N/Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione?
The InChIKey is RCOFYXWBAXWGOV-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H16Cl3NO2/c21-15-4-2-13(3-5-15)14-8-19(25)16(20(26)9-14)11-24-10-12-1-6-17(22)18(23)7-12/h1-7,11,14,16H,8-10H2/b24-11+.
What are the key properties of 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione?
5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione has a molecular weight of 408.71 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methyliminomethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7168333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).