[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one

C36H38N2O7 — CID 158523923

IUPAC[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1
InChIInChI=1S/C20H21NO4.C16H17NO3/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h4,7-12,16H,5-6H2,1-3H3;4-10,19H,1-3H3/b9-8+;7-6+
InChIKeyHMOBQHUEPKYDJT-VKVHLROJSA-N
MW610.71 g/mol
LogP6.22
Rot. Bonds8

About [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one

[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one (PubChem CID 158523923) has the molecular formula C36H38N2O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
PubChem CID158523923
Molecular FormulaC36H38N2O7
Molecular Weight610.71 g/mol
Exact Mass610.27
IUPAC Name[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1
InChIInChI=1S/C20H21NO4.C16H17NO3/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h4,7-12,16H,5-6H2,1-3H3;4-10,19H,1-3H3/b9-8+;7-6+
InChIKeyHMOBQHUEPKYDJT-VKVHLROJSA-N
XLogP6.22
TPSA108.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one (CID 158523923) is [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one is COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OC(=O)C1CC1.
What is the InChIKey of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The InChIKey is HMOBQHUEPKYDJT-VKVHLROJSA-N. The full InChI is InChI=1S/C20H21NO4.C16H17NO3/c1-13-10-17(22)11-14(2)21(13)9-8-15-4-7-18(24-3)19(12-15)25-20(23)16-5-6-16;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h4,7-12,16H,5-6H2,1-3H3;4-10,19H,1-3H3/b9-8+;7-6+.
What are the key properties of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one has a molecular weight of 610.71 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 158523923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).