5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

C23H25NO4 — CID 135426161

IUPAC5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCc3ccccc3)=C(O)C2)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-22-9-8-17(14-23(22)28-2)18-12-20(25)19(21(26)13-18)15-24-11-10-16-6-4-3-5-7-16/h3-9,14-15,18,25H,10-13H2,1-2H3/b24-15+
InChIKeyMVKSBZYPWDXPCS-BUVRLJJBSA-N
MW379.46 g/mol
LogP4.28
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135426161) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135426161
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCc3ccccc3)=C(O)C2)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-22-9-8-17(14-23(22)28-2)18-12-20(25)19(21(26)13-18)15-24-11-10-16-6-4-3-5-7-16/h3-9,14-15,18,25H,10-13H2,1-2H3/b24-15+
InChIKeyMVKSBZYPWDXPCS-BUVRLJJBSA-N
XLogP4.28
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (CID 135426161) is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCc3ccccc3)=C(O)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is MVKSBZYPWDXPCS-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-22-9-8-17(14-23(22)28-2)18-12-20(25)19(21(26)13-18)15-24-11-10-16-6-4-3-5-7-16/h3-9,14-15,18,25H,10-13H2,1-2H3/b24-15+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 379.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135426161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).