2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

C23H25NO2 — CID 135526129

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C23H25NO2/c1-4-12-24-19-14-23(2,3)15-21(26)22(19)20(25)13-17-10-7-9-16-8-5-6-11-18(16)17/h4-11,25H,1,12-15H2,2-3H3/b22-20?,24-19+
InChIKeyNFLOKWCSKLSQRB-KNRYKOOVSA-N
MW347.46 g/mol
LogP5.21
Rot. Bonds4

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (PubChem CID 135526129) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
PubChem CID135526129
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C23H25NO2/c1-4-12-24-19-14-23(2,3)15-21(26)22(19)20(25)13-17-10-7-9-16-8-5-6-11-18(16)17/h4-11,25H,1,12-15H2,2-3H3/b22-20?,24-19+
InChIKeyNFLOKWCSKLSQRB-KNRYKOOVSA-N
XLogP5.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.21
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

(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
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135923485
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
3-Butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526719
(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
2-(Tert-butyliminomethyl)-3-hydroxy-5-naphthalen-1-ylcyclohex-2-en-1-one
CID 146438563
2-{1-[(1-Hydroxybutan-2-yl)amino]-2-(naphthalen-1-yl)ethylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135440309
3-Benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135489638
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135526001

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (CID 135526129) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is C=CC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The InChIKey is NFLOKWCSKLSQRB-KNRYKOOVSA-N. The full InChI is InChI=1S/C23H25NO2/c1-4-12-24-19-14-23(2,3)15-21(26)22(19)20(25)13-17-10-7-9-16-8-5-6-11-18(16)17/h4-11,25H,1,12-15H2,2-3H3/b22-20?,24-19+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one has a molecular weight of 347.46 g/mol, XLogP of 5.21, 4 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-prop-2-enyliminocyclohexan-1-one is sourced from PubChem (CID 135526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).