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

C19H21NO5 — CID 136596294

IUPAC4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(COCCO)c2)c(=O)n1C
InChIInChI=1S/C19H21NO5/c1-13-10-17(23)18(19(24)20(13)2)16(22)7-6-14-4-3-5-15(11-14)12-25-9-8-21/h3-7,10-11,21,23H,8-9,12H2,1-2H3
InChIKeyZCFNBLMCLSKJMW-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.80
Rot. Bonds7

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

4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one (PubChem CID 136596294) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
PubChem CID136596294
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(COCCO)c2)c(=O)n1C
InChIInChI=1S/C19H21NO5/c1-13-10-17(23)18(19(24)20(13)2)16(22)7-6-14-4-3-5-15(11-14)12-25-9-8-21/h3-7,10-11,21,23H,8-9,12H2,1-2H3
InChIKeyZCFNBLMCLSKJMW-UHFFFAOYSA-N
XLogP1.80
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The IUPAC name of 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one (CID 136596294) is 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one is Cc1cc(O)c(C(=O)C=Cc2cccc(COCCO)c2)c(=O)n1C.
What is the InChIKey of 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
The InChIKey is ZCFNBLMCLSKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13-10-17(23)18(19(24)20(13)2)16(22)7-6-14-4-3-5-15(11-14)12-25-9-8-21/h3-7,10-11,21,23H,8-9,12H2,1-2H3.
What are the key properties of 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one?
4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one has a molecular weight of 343.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-[3-(2-hydroxyethoxymethyl)phenyl]prop-2-enoyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 136596294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).