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

C17H21NO3 — CID 135449196

IUPAC3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)8-15(19)14(16(20)9-17)11-18-10-12-4-6-13(21-3)7-5-12/h4-7,11,19H,8-10H2,1-3H3/b18-11+
InChIKeyHBVMCLXHGYKWDB-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.47
Rot. Bonds4

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

3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135449196) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135449196
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)8-15(19)14(16(20)9-17)11-18-10-12-4-6-13(21-3)7-5-12/h4-7,11,19H,8-10H2,1-3H3/b18-11+
InChIKeyHBVMCLXHGYKWDB-WOJGMQOQSA-N
XLogP3.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-{[(3-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135473481
2-{[(1,3-Benzodioxol-5-ylmethyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione
CID 135423548
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659
2-[[2-(4-Hydroxyphenyl)ethylamino]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135449238
2-[(2,3-Dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135441969
2-{[(4-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135403077
2-{[(4-Ethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135423650
Benzylamine, p-methoxy-N-(p-methoxybenzylidene)-
CID 578709

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135449196) is 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HBVMCLXHGYKWDB-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)8-15(19)14(16(20)9-17)11-18-10-12-4-6-13(21-3)7-5-12/h4-7,11,19H,8-10H2,1-3H3/b18-11+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135449196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).