2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

C18H21NO2 — CID 135512624

IUPAC2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16?,19-14+
InChIKeyDVUWMJBPIFKJQA-SBSASAEPSA-N
MW283.37 g/mol
LogP3.97
Rot. Bonds3

About 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (PubChem CID 135512624) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
PubChem CID135512624
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16?,19-14+
InChIKeyDVUWMJBPIFKJQA-SBSASAEPSA-N
XLogP3.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
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
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
3-(Benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
CID 135472565
Cambridge id 7176869
CID 135432670
(2E)-2-[2-(4-fluorophenyl)-1-hydroxyethylidene]-3-imino-5,5-dimethylcyclohexan-1-one
CID 145971632
6-[[(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135401284
(2E)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135482419
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
3-(Allylamino)-2-benzoyl-5,5-dimethyl-2-cyclohexen-1-one
CID 135495521
2-(1-(Benzylamino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135436085

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The IUPAC name of 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (CID 135512624) is 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The canonical SMILES for 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is C=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The InChIKey is DVUWMJBPIFKJQA-SBSASAEPSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16?,19-14+.
What are the key properties of 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is sourced from PubChem (CID 135512624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).