2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one

C21H23NO2 — CID 135526202

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
SMILESCC(C)/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-14(2)22-18-11-6-12-19(23)21(18)20(24)13-16-9-5-8-15-7-3-4-10-17(15)16/h3-5,7-10,14,24H,6,11-13H2,1-2H3/b21-20?,22-18+
InChIKeyWIFVCVMOVUZJGJ-ZZWRXZPRSA-N
MW321.42 g/mol
LogP4.80
Rot. Bonds3

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one (PubChem CID 135526202) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
PubChem CID135526202
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
SMILESCC(C)/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-14(2)22-18-11-6-12-19(23)21(18)20(24)13-16-9-5-8-15-7-3-4-10-17(15)16/h3-5,7-10,14,24H,6,11-13H2,1-2H3/b21-20?,22-18+
InChIKeyWIFVCVMOVUZJGJ-ZZWRXZPRSA-N
XLogP4.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.80
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)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
CID 135608855
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526150

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one (CID 135526202) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one is CC(C)/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one?
The InChIKey is WIFVCVMOVUZJGJ-ZZWRXZPRSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14(2)22-18-11-6-12-19(23)21(18)20(24)13-16-9-5-8-15-7-3-4-10-17(15)16/h3-5,7-10,14,24H,6,11-13H2,1-2H3/b21-20?,22-18+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one is sourced from PubChem (CID 135526202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).