2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C21H21NO2 — CID 135411570

IUPAC2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO2/c1-2-15-8-6-7-11-19(15)22-14-18-20(23)12-17(13-21(18)24)16-9-4-3-5-10-16/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+
InChIKeyAXDUEIXMUKESIA-HYARGMPZSA-N
MW319.40 g/mol
LogP4.91
Rot. Bonds4

About 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135411570) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135411570
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C21H21NO2/c1-2-15-8-6-7-11-19(15)22-14-18-20(23)12-17(13-21(18)24)16-9-4-3-5-10-16/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+
InChIKeyAXDUEIXMUKESIA-HYARGMPZSA-N
XLogP4.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.91
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

3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135411570) is 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCc1ccccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is AXDUEIXMUKESIA-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-15-8-6-7-11-19(15)22-14-18-20(23)12-17(13-21(18)24)16-9-4-3-5-10-16/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+.
What are the key properties of 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 319.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).