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

C20H18ClNO2 — CID 7456629

IUPAC2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,18H,10-12H2/b22-13+
InChIKeyHEGLCFIHSRXRPY-LPYMAVHISA-N
MW339.82 g/mol
LogP4.24
Rot. Bonds4

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

2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7456629) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione
PubChem CID7456629
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,18H,10-12H2/b22-13+
InChIKeyHEGLCFIHSRXRPY-LPYMAVHISA-N
XLogP4.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.24
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-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione (CID 7456629) is 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione is O=C1CC(c2ccccc2)CC(=O)C1/C=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is HEGLCFIHSRXRPY-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,18H,10-12H2/b22-13+.
What are the key properties of 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione?
2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 339.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyliminomethyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7456629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).