4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one

C20H21NO5 — CID 137141288

IUPAC4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
SMILESCOCC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C20H21NO5/c1-13-9-18(24)19(20(25)21(13)2)17(23)8-7-14-5-4-6-15(10-14)11-16(22)12-26-3/h4-10,24H,11-12H2,1-3H3/b8-7+
InChIKeyYSXVVFQUEKTPNO-BQYQJAHWSA-N
MW355.39 g/mol
LogP2.05
Rot. Bonds7

About 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one

4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one (PubChem CID 137141288) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
PubChem CID137141288
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
SMILESCOCC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C20H21NO5/c1-13-9-18(24)19(20(25)21(13)2)17(23)8-7-14-5-4-6-15(10-14)11-16(22)12-26-3/h4-10,24H,11-12H2,1-3H3/b8-7+
InChIKeyYSXVVFQUEKTPNO-BQYQJAHWSA-N
XLogP2.05
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 58882052
4-Hydroxy-1-methyl-3-[3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 72451332
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
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-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyridin-2-one
CID 136500879
4-Hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
CID 136501035
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]-6-methyl-1H-pyridin-2-one
CID 137121356

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one (CID 137141288) is 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one is COCC(=O)Cc1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The InChIKey is YSXVVFQUEKTPNO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-9-18(24)19(20(25)21(13)2)17(23)8-7-14-5-4-6-15(10-14)11-16(22)12-26-3/h4-10,24H,11-12H2,1-3H3/b8-7+.
What are the key properties of 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one has a molecular weight of 355.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[3-(3-methoxy-2-oxopropyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 137141288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).