4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one

C20H23NO4 — CID 123378398

IUPAC4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one
SMILESCOc1ccccc1C1=C(COc2c[nH]c(=O)cc2CO)CCCC1
InChIInChI=1S/C20H23NO4/c1-24-18-9-5-4-8-17(18)16-7-3-2-6-14(16)13-25-19-11-21-20(23)10-15(19)12-22/h4-5,8-11,22H,2-3,6-7,12-13H2,1H3,(H,21,23)
InChIKeyZPJMCFDCZNGSCY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.28
Rot. Bonds6

About 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one

4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one (PubChem CID 123378398) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one
PubChem CID123378398
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one
SMILESCOc1ccccc1C1=C(COc2c[nH]c(=O)cc2CO)CCCC1
InChIInChI=1S/C20H23NO4/c1-24-18-9-5-4-8-17(18)16-7-3-2-6-14(16)13-25-19-11-21-20(23)10-15(19)12-22/h4-5,8-11,22H,2-3,6-7,12-13H2,1H3,(H,21,23)
InChIKeyZPJMCFDCZNGSCY-UHFFFAOYSA-N
XLogP3.28
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one?
The IUPAC name of 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one (CID 123378398) is 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one is COc1ccccc1C1=C(COc2c[nH]c(=O)cc2CO)CCCC1.
What is the InChIKey of 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one?
The InChIKey is ZPJMCFDCZNGSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-18-9-5-4-8-17(18)16-7-3-2-6-14(16)13-25-19-11-21-20(23)10-15(19)12-22/h4-5,8-11,22H,2-3,6-7,12-13H2,1H3,(H,21,23).
What are the key properties of 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one?
4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one has a molecular weight of 341.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-[[2-(2-methoxyphenyl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one is sourced from PubChem (CID 123378398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).