3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C18H23NO3 — CID 135446659

IUPAC3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3/b19-12+
InChIKeyMESHNEJITCIUJZ-XDHOZWIPSA-N
MW301.39 g/mol
LogP3.51
Rot. Bonds5

About 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135446659) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135446659
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3/b19-12+
InChIKeyMESHNEJITCIUJZ-XDHOZWIPSA-N
XLogP3.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

Cambridge id 5542969
CID 135455184
2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
2-{[(4-Methoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135449196
2-({[2-(4-Hydroxyphenyl)ethyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135449238
2-{[(2,3-Dimethoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135441969
2-{[(4-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135403077
2-((p-Methoxybenzylidene)amino)-3-phenyl-1-propanol
CID 205357
2-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methylene)-1,3-cyclohexanedione
CID 135438922
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 177380416
(E)-2-(4-Methoxybenzylideneamino)-1-phenylethanol
CID 2841123

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135446659) is 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MESHNEJITCIUJZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3/b19-12+.
What are the key properties of 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135446659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).