2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C22H22ClNO2 — CID 136716646

IUPAC2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(=N/Cc2ccccc2)c2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C22H22ClNO2/c1-22(2)12-18(25)20(19(26)13-22)21(16-8-10-17(23)11-9-16)24-14-15-6-4-3-5-7-15/h3-11,25H,12-14H2,1-2H3/b24-21+
InChIKeyQEFQRBPWMYQXEW-DARPEHSRSA-N
MW367.88 g/mol
LogP5.53
Rot. Bonds4

About 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 136716646) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID136716646
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(=N/Cc2ccccc2)c2ccc(Cl)cc2)=C(O)C1
InChIInChI=1S/C22H22ClNO2/c1-22(2)12-18(25)20(19(26)13-22)21(16-8-10-17(23)11-9-16)24-14-15-6-4-3-5-7-15/h3-11,25H,12-14H2,1-2H3/b24-21+
InChIKeyQEFQRBPWMYQXEW-DARPEHSRSA-N
XLogP5.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 136716646) is 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(=N/Cc2ccccc2)c2ccc(Cl)cc2)=C(O)C1.
What is the InChIKey of 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is QEFQRBPWMYQXEW-DARPEHSRSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-22(2)12-18(25)20(19(26)13-22)21(16-8-10-17(23)11-9-16)24-14-15-6-4-3-5-7-15/h3-11,25H,12-14H2,1-2H3/b24-21+.
What are the key properties of 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 367.88 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 136716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).