3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

C27H27NO2 — CID 135526135

IUPAC3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C27H27NO2/c1-27(2)16-23(28-18-19-9-4-3-5-10-19)26(25(30)17-27)24(29)15-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,29H,15-18H2,1-2H3/b26-24?,28-23+
InChIKeyLGSOFAVLLMKFPH-PSPBWOQKSA-N
MW397.52 g/mol
LogP6.22
Rot. Bonds4

About 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526135) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135526135
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C27H27NO2/c1-27(2)16-23(28-18-19-9-4-3-5-10-19)26(25(30)17-27)24(29)15-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,29H,15-18H2,1-2H3/b26-24?,28-23+
InChIKeyLGSOFAVLLMKFPH-PSPBWOQKSA-N
XLogP6.22
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.22
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

(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526150
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135608787

Frequently Asked Questions

What is the IUPAC name of 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526135) is 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/Cc2ccccc2)C1.
What is the InChIKey of 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is LGSOFAVLLMKFPH-PSPBWOQKSA-N. The full InChI is InChI=1S/C27H27NO2/c1-27(2)16-23(28-18-19-9-4-3-5-10-19)26(25(30)17-27)24(29)15-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,29H,15-18H2,1-2H3/b26-24?,28-23+.
What are the key properties of 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 397.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).