3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one

C17H21NO3 — CID 135403704

IUPAC3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCCC(CO)/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-2-14(11-19)18-10-15-16(20)8-13(9-17(15)21)12-6-4-3-5-7-12/h3-7,10,13-14,19-20H,2,8-9,11H2,1H3/b18-10+
InChIKeyNININADJOXCWNU-VCHYOVAHSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds5

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

3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135403704) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135403704
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCCC(CO)/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-2-14(11-19)18-10-15-16(20)8-13(9-17(15)21)12-6-4-3-5-7-12/h3-7,10,13-14,19-20H,2,8-9,11H2,1H3/b18-10+
InChIKeyNININADJOXCWNU-VCHYOVAHSA-N
XLogP2.79
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
5-Phenyl-2-{[(tetrahydro-2-furanylmethyl)amino]methylene}-1,3-cyclohexanedione
CID 135411447
N-[(2,6-dioxo-4-phenylcyclohexylidene)methyl]glycine
CID 135438944
2-[(Cyclopentylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401651
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
5-(3-Chlorophenyl)-2-{[(3-hydroxypropyl)amino]methylidene}cyclohexane-1,3-dione
CID 135403552
5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135403704) is 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one is CCC(CO)/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is NININADJOXCWNU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-14(11-19)18-10-15-16(20)8-13(9-17(15)21)12-6-4-3-5-7-12/h3-7,10,13-14,19-20H,2,8-9,11H2,1H3/b18-10+.
What are the key properties of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135403704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).