2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C28H29NO2 — CID 135526153

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C28H29NO2/c1-28(2)18-24(29-16-15-20-9-4-3-5-10-20)27(26(31)19-28)25(30)17-22-13-8-12-21-11-6-7-14-23(21)22/h3-14,30H,15-19H2,1-2H3/b27-25?,29-24+
InChIKeyDJLCDPDBCULACH-XWECPYHOSA-N
MW411.55 g/mol
LogP6.27
Rot. Bonds5

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135526153) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135526153
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C28H29NO2/c1-28(2)18-24(29-16-15-20-9-4-3-5-10-20)27(26(31)19-28)25(30)17-22-13-8-12-21-11-6-7-14-23(21)22/h3-14,30H,15-19H2,1-2H3/b27-25?,29-24+
InChIKeyDJLCDPDBCULACH-XWECPYHOSA-N
XLogP6.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.27
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-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
2-[Hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135512122
(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 136093987
5-Anthracen-9-yl-2-(tert-butyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 146438212
(2S)-2-[(3,3-dimethyl-10-oxo-2,4-dihydro-1H-phenanthren-9-ylidene)amino]-3-naphthalen-1-ylpropanoic acid
CID 175461377
2-[(3,3-dimethyl-10-oxo-2,4-dihydro-1H-phenanthren-9-ylidene)amino]-3-naphthalen-1-ylpropanoic acid
CID 175461382
2-{1-[(1-Hydroxybutan-2-yl)amino]-2-(naphthalen-1-yl)ethylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135440309
(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135441629
3-Benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135489638

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135526153) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is DJLCDPDBCULACH-XWECPYHOSA-N. The full InChI is InChI=1S/C28H29NO2/c1-28(2)18-24(29-16-15-20-9-4-3-5-10-20)27(26(31)19-28)25(30)17-22-13-8-12-21-11-6-7-14-23(21)22/h3-14,30H,15-19H2,1-2H3/b27-25?,29-24+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 411.55 g/mol, XLogP of 6.27, 5 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)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135526153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).