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

C17H21NO5 — CID 135408450

IUPAC5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCO)=C(O)C2)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-16-4-3-11(9-17(16)23-2)12-7-14(20)13(15(21)8-12)10-18-5-6-19/h3-4,9-10,12,19-20H,5-8H2,1-2H3/b18-10+
InChIKeyWIILKWZZLQTHRN-VCHYOVAHSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135408450) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135408450
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCO)=C(O)C2)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-16-4-3-11(9-17(16)23-2)12-7-14(20)13(15(21)8-12)10-18-5-6-19/h3-4,9-10,12,19-20H,5-8H2,1-2H3/b18-10+
InChIKeyWIILKWZZLQTHRN-VCHYOVAHSA-N
XLogP2.03
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one (CID 135408450) is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCO)=C(O)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is WIILKWZZLQTHRN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-16-4-3-11(9-17(16)23-2)12-7-14(20)13(15(21)8-12)10-18-5-6-19/h3-4,9-10,12,19-20H,5-8H2,1-2H3/b18-10+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 319.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135408450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).