3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one

C18H21NO3 — CID 135411447

IUPAC3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CC1CCCO1
InChIInChI=1S/C18H21NO3/c20-17-9-14(13-5-2-1-3-6-13)10-18(21)16(17)12-19-11-15-7-4-8-22-15/h1-3,5-6,12,14-15,20H,4,7-11H2/b19-12+
InChIKeySLXPWFSSONYFJR-XDHOZWIPSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds4

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

3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135411447) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135411447
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CC1CCCO1
InChIInChI=1S/C18H21NO3/c20-17-9-14(13-5-2-1-3-6-13)10-18(21)16(17)12-19-11-15-7-4-8-22-15/h1-3,5-6,12,14-15,20H,4,7-11H2/b19-12+
InChIKeySLXPWFSSONYFJR-XDHOZWIPSA-N
XLogP3.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135438786
5-Phenyl-2-{[(2-phenylethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135433264
2-[(Cyclopentylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401651
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
2-[(Heptylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135422505
2-[(Cycloheptylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135441963
2-{[(3-Methylbutyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447671
2-[(Benzylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135408143
2-({[1-(Hydroxymethyl)propyl]amino}methylene)-5-phenyl-1,3-cyclohexanedione
CID 135403704
2-[(3-Methoxypropylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135475155
2-({[2-(Morpholin-4-yl)ethyl]amino}methylidene)-5-phenylcyclohexane-1,3-dione
CID 135399196
2-{[(3-Hydroxypropyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135438785

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135411447) is 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CC1CCCO1.
What is the InChIKey of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is SLXPWFSSONYFJR-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17-9-14(13-5-2-1-3-6-13)10-18(21)16(17)12-19-11-15-7-4-8-22-15/h1-3,5-6,12,14-15,20H,4,7-11H2/b19-12+.
What are the key properties of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 299.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135411447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).