4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol

C19H26NO4P — CID 87871953

IUPAC4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
SMILESCCOP(=O)(OCC)C(Cc1cccnc1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C19H26NO4P/c1-5-23-25(22,24-6-2)18(12-16-8-7-9-20-13-16)17-10-14(3)19(21)15(4)11-17/h7-11,13,18,21H,5-6,12H2,1-4H3
InChIKeyJKWCQQOWSJOGTK-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.95
Rot. Bonds8

About 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol

4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol (PubChem CID 87871953) has the molecular formula C19H26NO4P and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
PubChem CID87871953
Molecular FormulaC19H26NO4P
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
SMILESCCOP(=O)(OCC)C(Cc1cccnc1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C19H26NO4P/c1-5-23-25(22,24-6-2)18(12-16-8-7-9-20-13-16)17-10-14(3)19(21)15(4)11-17/h7-11,13,18,21H,5-6,12H2,1-4H3
InChIKeyJKWCQQOWSJOGTK-UHFFFAOYSA-N
XLogP4.95
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788
4-[1-di(propan-2-yl)phosphoryl-2-pyridin-3-ylethyl]-2-methoxy-6-methylphenol
CID 10237295
[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
CID 142636074
4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 15463407
[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 91364443
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
4-[1-diethoxyphosphoryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methoxy-6-methylphenol
CID 87871933
3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine
CID 130426613
[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059148
1-(3,4-dimethylphenyl)-N-methyl-2-pyridin-3-ylethanamine
CID 62549735
4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
CID 10158246

Frequently Asked Questions

What is the IUPAC name of 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol?
The IUPAC name of 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol (CID 87871953) is 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol.
What is the SMILES notation for 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol?
The canonical SMILES for 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol is CCOP(=O)(OCC)C(Cc1cccnc1)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol?
The InChIKey is JKWCQQOWSJOGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO4P/c1-5-23-25(22,24-6-2)18(12-16-8-7-9-20-13-16)17-10-14(3)19(21)15(4)11-17/h7-11,13,18,21H,5-6,12H2,1-4H3.
What are the key properties of 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol?
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol has a molecular weight of 363.39 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol is sourced from PubChem (CID 87871953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).