2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one

C18H23NO2 — CID 135529277

IUPAC2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one
SMILESCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C
InChIInChI=1S/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,20H,4,10-11H2,1-3H3/b18-16?,19-15+
InChIKeyYBSZTYNHETXVNU-VWIISOSNSA-N
MW285.39 g/mol
LogP4.20
Rot. Bonds3

About 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one

2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one (PubChem CID 135529277) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one
PubChem CID135529277
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one
SMILESCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C
InChIInChI=1S/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,20H,4,10-11H2,1-3H3/b18-16?,19-15+
InChIKeyYBSZTYNHETXVNU-VWIISOSNSA-N
XLogP4.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135438786
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-[(Cyclopentylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401651
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
2-Ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135402371
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-({[1-(Hydroxymethyl)propyl]amino}methylene)-5-phenyl-1,3-cyclohexanedione
CID 135403704
2-[1-(Methylamino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135481529
3-hydroxy-5-phenyl-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135537366
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135439833

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one (CID 135529277) is 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one is CCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C.
What is the InChIKey of 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one?
The InChIKey is YBSZTYNHETXVNU-VWIISOSNSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,20H,4,10-11H2,1-3H3/b18-16?,19-15+.
What are the key properties of 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one?
2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one is sourced from PubChem (CID 135529277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).