2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate

C21H23NO6 — CID 137159139

IUPAC2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C21H23NO6/c1-14-11-18(24)20(21(26)22(14)2)17(23)8-7-15-5-4-6-16(12-15)13-19(25)28-10-9-27-3/h4-8,11-12,24H,9-10,13H2,1-3H3/b8-7+
InChIKeyBILWHDVYCXQKHJ-BQYQJAHWSA-N
MW385.42 g/mol
LogP2.03
Rot. Bonds8

About 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate

2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate (PubChem CID 137159139) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate
PubChem CID137159139
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C21H23NO6/c1-14-11-18(24)20(21(26)22(14)2)17(23)8-7-15-5-4-6-16(12-15)13-19(25)28-10-9-27-3/h4-8,11-12,24H,9-10,13H2,1-3H3/b8-7+
InChIKeyBILWHDVYCXQKHJ-BQYQJAHWSA-N
XLogP2.03
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-acetyl-1,2-dimethyl-6-oxo-4-phenylpyridine-3-carboxylate
CID 5309566
4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
CID 135555976
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoic acid
CID 135555996
methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135556034
4-hydroxy-3-[(E)-3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
CID 135556043
methyl 3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate
CID 135556057
4-hydroxy-3-[3-(3-carboxyphenyl)-1-oxo-2-propenyl]-1,6-dimethyl-2(1H)-pyridinone
CID 136344262
4-Hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
CID 136501035
4-Hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
CID 136596294
Methyl 3-[3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 136601973
Methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate
CID 136655643
4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
CID 137141288

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate (CID 137159139) is 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate is COCCOC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1.
What is the InChIKey of 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate?
The InChIKey is BILWHDVYCXQKHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-11-18(24)20(21(26)22(14)2)17(23)8-7-15-5-4-6-16(12-15)13-19(25)28-10-9-27-3/h4-8,11-12,24H,9-10,13H2,1-3H3/b8-7+.
What are the key properties of 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate?
2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate has a molecular weight of 385.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]acetate is sourced from PubChem (CID 137159139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).