2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C21H21NO4 — CID 135438782

IUPAC2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C21H21NO4/c1-25-20-9-8-16(12-21(20)26-2)22-13-17-18(23)10-15(11-19(17)24)14-6-4-3-5-7-14/h3-9,12-13,15,23H,10-11H2,1-2H3/b22-13+
InChIKeyVADZJEADEWKCFL-LPYMAVHISA-N
MW351.40 g/mol
LogP4.36
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135438782) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135438782
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C21H21NO4/c1-25-20-9-8-16(12-21(20)26-2)22-13-17-18(23)10-15(11-19(17)24)14-6-4-3-5-7-14/h3-9,12-13,15,23H,10-11H2,1-2H3/b22-13+
InChIKeyVADZJEADEWKCFL-LPYMAVHISA-N
XLogP4.36
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
2-[(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135422375
3-hydroxy-2-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)iminomethyl]-5-(3,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
CID 135490332
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135438782) is 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1ccc(/N=C/C2=C(O)CC(c3ccccc3)CC2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is VADZJEADEWKCFL-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-20-9-8-16(12-21(20)26-2)22-13-17-18(23)10-15(11-19(17)24)14-6-4-3-5-7-14/h3-9,12-13,15,23H,10-11H2,1-2H3/b22-13+.
What are the key properties of 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135438782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).