3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one

C16H19NO3 — CID 135402604

IUPAC3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCOCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H19NO3/c1-20-8-7-17-11-14-15(18)9-13(10-16(14)19)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3/b17-11+
InChIKeyCMRBMMHILOLPDW-GZTJUZNOSA-N
MW273.33 g/mol
LogP2.66
Rot. Bonds5

About 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135402604) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135402604
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCOCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H19NO3/c1-20-8-7-17-11-14-15(18)9-13(10-16(14)19)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3/b17-11+
InChIKeyCMRBMMHILOLPDW-GZTJUZNOSA-N
XLogP2.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
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
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
3-hydroxy-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-5-phenylcyclohex-2-en-1-one
CID 135441962

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135402604) is 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one is COCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is CMRBMMHILOLPDW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-8-7-17-11-14-15(18)9-13(10-16(14)19)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3/b17-11+.
What are the key properties of 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135402604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).