3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

C21H21NO2 — CID 135433264

IUPAC3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20-13-18(17-9-5-2-6-10-17)14-21(24)19(20)15-22-12-11-16-7-3-1-4-8-16/h1-10,15,18,23H,11-14H2/b22-15+
InChIKeyIRYDQTVCKFTHII-PXLXIMEGSA-N
MW319.40 g/mol
LogP4.26
Rot. Bonds5

About 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135433264) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135433264
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20-13-18(17-9-5-2-6-10-17)14-21(24)19(20)15-22-12-11-16-7-3-1-4-8-16/h1-10,15,18,23H,11-14H2/b22-15+
InChIKeyIRYDQTVCKFTHII-PXLXIMEGSA-N
XLogP4.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (CID 135433264) is 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCc1ccccc1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is IRYDQTVCKFTHII-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H21NO2/c23-20-13-18(17-9-5-2-6-10-17)14-21(24)19(20)15-22-12-11-16-7-3-1-4-8-16/h1-10,15,18,23H,11-14H2/b22-15+.
What are the key properties of 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 319.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).